 Entering Gaussian System, Link 0=g16
 Input=NiComplex_wB97XD_def2SVPDr.in
 Output=NiComplex_wB97XD_def2SVPDr.log
 AtFile(1): /user/pierpa/basis_sets/def2SVPD.gbs
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            ****
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            D    4   1.00
                 19.240334928            0.27039082144D-01
                  5.1178995899           0.13803684743
                  1.6554278827           0.34869086403
                  0.54016355610          0.48594185717
            D    1   1.00
                  0.16211214518           .34374449689
            F    1   1.00
                  0.3450000              1.0000000
            ****
            -Ti     0
            S    6   1.00
              42961.5121850              0.39127635355D-02
               6450.9759169              0.29969820489D-01
               1467.7210915              0.14836352707
                414.20997355             0.51347285324
                134.48715840             1.0335365483
                 46.122209796            0.77854233930
            S    3   1.00
                 89.447762543           -0.28385401259
                 10.223346060            1.6772785333
                  4.1353774271           1.2411928456
            S    3   1.00
                  6.7896181452          -0.78399994518D-02
                  1.1106730691           0.25495493019D-01
                  0.47565975578          0.16061172892D-01
            S    1   1.00
                  0.65986956934D-01      1.0000000
            S    1   1.00
                  0.25210342250D-01      1.0000000
            P    5   1.00
                522.03684782             0.19754179642D-01
                122.68649489             0.14460677619
                 38.572903611            0.54669004165
                 13.672169319            1.0531647540
                  5.0118529359           0.69111213363
            P    3   1.00
                  2.4131928282           0.75803437136
                  0.93252270050          1.3036241399
                  0.35429058390          0.53638653300
            P    1   1.00
                  0.1015610              1.0000000
            P    1   1.00
                  0.35788253200D-01      1.0000000
            D    4   1.00
                 23.465125957            0.26536380115D-01
                  6.3332593832           0.13796453963
                  2.0766489946           0.35312644228
                  0.69027361954          0.48647124166
            D    1   1.00
                  0.21088738554           .33026314258
            F    1   1.00
                  0.5620000              1.0000000
            ****
            -V     0
            S    6   1.00
              47160.3760600              0.14498688908D-02
               7081.4110871              0.11106435251D-01
               1611.1621223              0.55005423585D-01
                454.72940551             0.19060252591
                147.71321208             0.38435022957
                 50.699538950            0.29095546792
            S    3   1.00
                 98.262492669           -0.10942337856
                 11.294293099            0.64539490399
                  4.5853360105           0.47117880777
            S    3   1.00
                  7.6359689588          -0.22454949054
                  1.2539836689           0.72594852764
                  0.53271935387          0.45560582748
            S    1   1.00
                  0.72246239566D-01      1.0000000
            S    1   1.00
                  0.27358087448D-01      1.0000000
            P    5   1.00
                580.55044988             0.97315110917D-02
                136.52341127             0.71531241137D-01
                 42.983958820            0.27197688414
                 15.282798763            0.52618988893
                  5.6202495154           0.34452533498
            P    3   1.00
                  2.7485386415           0.34040396496
                  1.0618550073           0.57983996120
                  0.40235518645          0.23911643083
            P    1   1.00
                  0.1112480              1.0000000
            P    1   1.00
                  0.35000888460D-01      1.0000000
            D    4   1.00
                 27.358434017            0.26641927050D-01
                  7.4540604253           0.13995311726
                  2.4633917847           0.35751066639
                  0.82480925277          0.48488354148
            D    1   1.00
                  0.25257904742           .32332844995
            F    1   1.00
                  0.8310000              1.0000000
            ****
            -Cr     0
            S    6   1.00
              51528.0863490              0.14405823106D-02
               7737.2103487              0.11036202287D-01
               1760.3748470              0.54676651806D-01
                496.87706544             0.18965038103
                161.46520598             0.38295412850
                 55.466352268            0.29090050668
            S    3   1.00
                107.54732999            -0.10932281100
                 12.408671897            0.64472599471
                  5.0423628826           0.46262712560
            S    3   1.00
                  8.5461640165          -0.22711013286
                  1.3900441221           0.73301527591
                  0.56066602876          0.44225565433
            S    1   1.00
                  0.71483705972D-01      1.0000000
            S    1   1.00
                  0.28250687604D-01      1.0000000
            P    5   1.00
                640.48536096             0.96126715203D-02
                150.69711194             0.70889834655D-01
                 47.503755296            0.27065258990
                 16.934120165            0.52437343414
                  6.2409680590           0.34107994714
            P    3   1.00
                  3.0885463206           0.33973986903
                  1.1791047769           0.57272062927
                  0.43369774432          0.24582728206
            P    1   1.00
                  0.1206750              1.0000000
            P    1   1.00
                  0.33978554488D-01      1.0000000
            D    4   1.00
                 27.559479426            0.30612488044D-01
                  7.4687020327           0.15593270944
                  2.4345903574           0.36984421276
                  0.78244754808          0.47071118077
            D    1   1.00
                  0.21995774311           .33941649889
            F    1   1.00
                  1.1470000              1.0000000
            ****
            -Mn     0
            S    6   1.00
              56137.0090370              0.14321304702D-02
               8429.2063943              0.10972509162D-01
               1917.8277233              0.54382468712D-01
                541.36230198             0.18884335129
                176.00069142             0.38198025054
                 60.500477010            0.29156772596
            S    3   1.00
                117.17282882            -0.10933661328
                 13.596973368            0.64305039431
                  5.5483996341           0.45848970584
            S    3   1.00
                  9.4662853530          -0.22538977259
                  1.5595006070           0.72307758657
                  0.65230205868          0.45300721536
            S    1   1.00
                  0.84003734475D-01      1.0000000
            S    1   1.00
                  0.31256098581D-01      1.0000000
            P    5   1.00
                706.00497535             0.95055518167D-02
                166.19728820             0.70356271142D-01
                 52.452061906            0.27005556982
                 18.746932862            0.52574344602
                  6.9282991622           0.34254033223
            P    3   1.00
                  3.4772204938           0.33994073736
                  1.3406906449           0.57203836254
                  0.50498803038          0.23847605831
            P    1   1.00
                  0.1276500              1.0000000
            P    1   1.00
                  0.36336999053D-01      1.0000000
            D    4   1.00
                 35.423264935            0.26985304111D-01
                  9.7814221451           0.14383458648
                  3.2673488767           0.36418958377
                  1.1026472189           0.48152670661
            D    1   1.00
                  0.33743205934           .31458754360
            F    1   1.00
                  1.3260000              1.0000000
            ****
            -Fe     0
            S    6   1.00
              60923.6406430              0.14302254466D-02
               9147.8893982              0.10958790038D-01
               2081.3505927              0.54332554248D-01
                587.55977067             0.18884995009
                191.09043990             0.38253069946
                 65.732730112            0.29308335984
            S    3   1.00
                127.25891928            -0.10964564925
                 14.830913010            0.64387631332
                  6.0653307408           0.45472347323
            S    3   1.00
                 10.449943710           -0.22539639952
                  1.7245228003           0.72164398156
                  0.71772177325          0.44985492922
            S    1   1.00
                  0.91449828308D-01      1.0000000
            S    1   1.00
                  0.33706691021D-01      1.0000000
            P    5   1.00
                773.43750995             0.94325735144D-02
                182.15149714             0.70029620575D-01
                 57.547272758            0.26993651996
                 20.614988935            0.52700011047
                  7.6348557890           0.34284148028
            P    3   1.00
                  3.8719327990           0.33974402988
                  1.4924724132           0.56842594005
                  0.56061284958          0.23649365839
            P    1   1.00
                  0.1349150              1.0000000
            P    1   1.00
                  0.36933633962D-01      1.0000000
            D    4   1.00
                 38.968133419            0.27879664382D-01
                 10.800067078            0.14858319982
                  3.6136457999           0.36905479496
                  1.2129967888           0.47745100883
            D    1   1.00
                  0.36524393170           .31418142304
            F    1   1.00
                  1.5980000              1.0000000
            ****
            -Co     0
            S    6   1.00
              65902.2082570              0.14284614936D-02
               9895.3896027              0.10946072783D-01
               2251.4305789              0.54285953890D-01
                635.61097084             0.18885179079
                206.78820681             0.38301634994
                 71.179242971            0.29443551266
            S    3   1.00
                137.77268040            -0.10990221736
                 16.118079243            0.64455537395
                  6.6030327710           0.45116787924
            S    3   1.00
                 11.479915788           -0.22593846910
                  1.8956426324           0.72231409008
                  0.78466232067          0.44903812296
            S    1   1.00
                  0.98425774432D-01      1.0000000
            S    1   1.00
                  0.35945741932D-01      1.0000000
            P    5   1.00
                843.64358575             0.93866097254D-02
                198.76386994             0.69880208716D-01
                 62.854963098            0.27037070345
                 22.562842280            0.52904786880
                  8.3713209127           0.34357029579
            P    3   1.00
                  4.2858719800           0.34027999036
                  1.6508041817           0.56693392384
                  0.61834231096          0.23617979783
            P    1   1.00
                  0.1413080              1.0000000
            P    1   1.00
                  0.37744197011D-01      1.0000000
            D    4   1.00
                 42.927867612            0.28487788365D-01
                 11.942533053            0.15206951283
                  4.0046495664           0.37310913999
                  1.3413193804           0.47549837676
            D    1   1.00
                  0.40015009743           .31346831424
            F    1   1.00
                  1.9030000              1.0000000
            ****
            -Ni     0
            S    6   1.00
              71074.8032110              0.14260386729D-02
              10672.0209410              0.10928236994D-01
               2428.1389007              0.54212626938D-01
                685.53595148             0.18874768902
                223.10072863             0.38324616985
                 76.842014042            0.29550637144
            S    3   1.00
                148.71122016            -0.11014443059
                 17.459154987            0.64521426988
                  7.1625280665           0.44797838103
            S    3   1.00
                 12.556137125           -0.22645403224
                  2.0735740488           0.72320959286
                  0.85382640602          0.44868026476
            S    1   1.00
                  0.10536766271          1.0000000
            S    1   1.00
                  0.38134087688D-01      1.0000000
            P    5   1.00
                916.73608662             0.93439635610D-02
                216.06139913             0.69737374902D-01
                 68.383914817            0.27073495012
                 24.593843952            0.53078301549
                  9.1392960204           0.34410229438
            P    3   1.00
                  4.7193371746           0.34076082016
                  1.8161849234           0.56580169611
                  0.67840750720          0.23616717361
            P    1   1.00
                  0.1465880              1.0000000
            P    1   1.00
                  0.38905548722D-01      1.0000000
            D    4   1.00
                 47.093832108            0.28982316948D-01
                 13.146463975            0.15494995950
                  4.4170548925           0.37633115111
                  1.4771565078           0.47365096014
            D    1   1.00
                  0.43735921792           .31247837833
            F    1   1.00
                  2.1740000              1.0000000
            ****
            -Cu     0
            S    6   1.00
              76381.3480560              0.14336079896D-02
              11468.7774990              0.10986749865D-01
               2609.4246495              0.54513652465D-01
                736.75033098             0.18990128258
                239.82419958             0.38581959211
                 82.656829252            0.29790607498
            S    3   1.00
                160.13544196            -0.11146778567
                 18.834177695            0.65349301031
                  7.7176595741           0.44770534421
            S    3   1.00
                 13.710846717           -0.22870911122
                  2.2349895670           0.73464423031
                  0.87818360069          0.43273070874
            S    1   1.00
                  0.87187458064D-01      1.0000000
            S    1   1.00
                  0.32969114665D-01      1.0000000
            P    5   1.00
                991.24075782             0.93878498798D-02
                233.69376116             0.70208282458D-01
                 74.020930927            0.27323522220
                 26.664967447            0.53580792728
                  9.9192087478           0.34575794906
            P    3   1.00
                  5.1519553926           0.34229108083
                  1.9638205828           0.56456592484
                  0.71560097037          0.24078584318
            P    1   1.00
                  0.1550650              1.0000000
            P    1   1.00
                  0.38734214974D-01      1.0000000
            D    4   1.00
                 47.335049590            0.32375547758D-01
                 13.161666077            0.16810218684
                  4.3693777244           0.38477707982
                  1.4132925109           0.46147880178
            D    1   1.00
                  0.38878001452           .32388873258
            F    1   1.00
                  2.2330000              1.0000000
            ****
            -Zn     0
            S    6   1.00
              82000.7116290              0.14210764000D-02
              12312.4717770              0.10891499487D-01
               2801.3944193              0.54057188059D-01
                790.99424302             0.18847463904
                257.56551079             0.38346549346
                 88.814933400            0.29723794197
            S    3   1.00
                171.86353716            -0.11051849523
                 20.302534785            0.64607716984
                  8.3464123068           0.44220117322
            S    3   1.00
                 14.847536940           -0.22705309278
                  2.4495029507           0.72433217935
                  0.99845821824          0.44836495592
            S    1   1.00
                  0.11891307937          1.0000000
            S    1   1.00
                  0.42297428760D-01      1.0000000
            P    5   1.00
               1071.5185372              0.92767797235D-02
                252.69712152             0.69541149434D-01
                 80.100829126            0.27156772564
                 28.903393172            0.53401355573
                 10.768899879            0.34501323446
            P    3   1.00
                  5.6446212530           0.34129600164
                  2.1678291347           0.56390521973
                  0.80540898341          0.23676109735
            P    1   1.00
                  0.1624550              1.0000000
            P    1   1.00
                  0.42022716037D-01      1.0000000
            D    4   1.00
                 56.088939191            0.29588869140D-01
                 15.751908917            0.158725714045
                  5.3115812367           0.379762291591
                  1.7737904917           0.468989591719
            D    1   1.00
                  0.51975583665           .309071490776
            F    1   1.00
                  2.6140000              1.0000000
            ****
            -Ga     0
            S    6   1.00
              87842.1262960              0.14271588798D-02
              13189.4964020              0.10938894097D-01
               3000.9482141              0.54308200127D-01
                847.38425966             0.18951055983
                276.00980642             0.38615185918
                 95.216672071            0.30051082719
            S    3   1.00
                184.00703968            -0.11124461963
                 21.827051433            0.64831322918
                  9.0026963761           0.44358383594
            S    3   1.00
                 16.033176938           -0.23014299555
                  2.6707724878           0.72946861516
                  1.1252834170           0.46214976951
            S    1   1.00
                  0.15967608829          1.0000000
            S    1   1.00
                  0.57643044753D-01      1.0000000
            S    1   1.00
                  0.31819812628D-01      1.0000000
            P    5   1.00
               1167.2665844              0.90974021307D-02
                275.38062789             0.68456273343D-01
                 87.375073070            0.26922293888
                 31.597254670            0.53507897882
                 11.824122798            0.35279062760
            P    3   1.00
                  6.2881845133           0.33938244530
                  2.5199853240           0.56871947608
                  1.0169726306           0.27717694939
            P    1   1.00
                  0.24748373604          1.0000000
            P    1   1.00
                  0.66685294163D-01      1.0000000
            D    4   1.00
                 65.354237674            0.27370146382D-01
                 18.504656747            0.15099463976
                  6.3179620632           0.37485328545
                  2.1641389426           0.47510606851
            D    1   1.00
                  0.66693092754           .29843287401
            D    1   1.00
                  0.2070000              1.0000000
            D    1   1.00
                  0.49799390975D-01      1.0000000
            ****
            -Ge     0
            S    6   1.00
              93889.8366420              0.14233976060D-02
              14097.4975280              0.10910795654D-01
               3207.5477309              0.54183705943D-01
                905.76727269             0.18922820349
                295.11014693             0.38612847001
                101.84713141             0.30164050736
            S    3   1.00
                196.56719662            -0.11118770940
                 23.405292522            0.64616007369
                  9.6839116702           0.44188904568
            S    3   1.00
                 17.269736544           -0.23027421375
                  2.8964622160           0.73017169398
                  1.2553621412           0.46197222255
            S    1   1.00
                  0.20213081492          1.0000000
            S    1   1.00
                  0.73867910982D-01      1.0000000
            S    1   1.00
                  0.43410224935D-01      1.0000000
            P    5   1.00
               1259.2085995              0.90115464252D-02
                297.15626382             0.67986841689D-01
                 94.353387522            0.26853856488
                 34.176329677            0.53659649219
                 12.816139615            0.35633514961
            P    3   1.00
                  6.8471029784           0.33900693119
                  2.7717363939           0.56809365264
                  1.1458418175           0.27246539884
            P    1   1.00
                  0.30679631536          1.0000000
            P    1   1.00
                  0.89283644115D-01      1.0000000
            D    4   1.00
                 74.782168177            0.25755860205D-01
                 21.310849759            0.14536816132
                  7.3464792363           0.37134209859
                  2.5656271395           0.48002998436
            D    1   1.00
                  0.81981773070           .28978790744
            D    1   1.00
                  0.2460000              1.0000000
            D    1   1.00
                  0.66328328796D-01      1.0000000
            ****
            -As     0
            S    6   1.00
             100146.5255400              0.14258349617D-02
              15036.8617110              0.10930176963D-01
               3421.2902833              0.54294174610D-01
                966.16965717             0.18976078153
                314.87394026             0.38775195453
                108.70823790             0.30402812040
            S    3   1.00
                209.54238950            -0.11162094204
                 25.038221139            0.64697607762
                 10.390964343            0.44223608673
            S    3   1.00
                 18.555090093           -0.22994190569
                  3.1281217449           0.73319107613
                  1.3884885073           0.45533653943
            S    1   1.00
                  0.24714362141          1.0000000
            S    1   1.00
                  0.91429428670D-01      1.0000000
            S    1   1.00
                  0.55939685220D-01      1.0000000
            P    5   1.00
               1355.6443507              0.89182507898D-02
                319.99929270             0.67454750717D-01
                101.67734092             0.26759772110
                 36.886323845            0.53776844520
                 13.861115909            0.35992570244
            P    3   1.00
                  7.4260666912           0.34036849637
                  3.0316247187           0.57030149334
                  1.2783078340           0.26606170238
            P    1   1.00
                  0.37568503356          1.0000000
            P    1   1.00
                  0.11394805454          1.0000000
            D    4   1.00
                 84.445514539            0.24518402724D-01
                 24.190416102            0.14107454677
                  8.4045015119           0.36875228915
                  2.9808970748           0.48409561362
            D    1   1.00
                  0.97909243359           .28250268781
            D    1   1.00
                  0.2930000              1.0000000
            D    1   1.00
                  0.84097628016D-01      1.0000000
            ****
            -Se     0
            S    6   1.00
             106612.2002700              0.14274889113D-02
              16007.6047010              0.10943525114D-01
               3642.1699707              0.54374171596D-01
               1028.5912993              0.19018092947
                335.30298888             0.38913021696
                115.80129154             0.30620207088
            S    3   1.00
                222.93325020            -0.11198808009
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                 11.124501923            0.44241976651
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            ****
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            S    6   1.00
                372.76139166             0.15878057239D-02
                 22.689478596           -0.15027605583
                 18.391547037            0.35915813039
                  7.6406271414          -0.74805091065
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            S    2   1.00
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            S    1   1.00
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                 10.052739237           -0.41511149340
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            ****
            -Te     0
            S    6   1.00
                396.47954659             0.26307731203D-02
                 21.919773309           -0.13203517066
                 18.061271390            0.36203197834
                  8.1403463241          -0.75591120276
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            S    1   1.00
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                 10.433943171           -0.41205302672
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            P    1   1.00
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                 18.884095378           -0.35221408938D-02
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            D    1   1.00
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            D    1   1.00
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            ****
            -I     0
            S    6   1.00
                445.90489176             0.20037290389D-02
                 23.336842412           -0.14989397324
                 19.583446104            0.36436474913
                  8.5112089186          -0.75538138199
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            S    2   1.00
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            S    1   1.00
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                 10.558754576           -0.38370372780
                  1.5015895485           0.83554174719
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            P    1   1.00
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            P    1   1.00
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                 15.616239482           -0.50768108881D-02
                  4.5266002139           0.29151065356
                  2.0529808766           0.51145783605
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            D    1   1.00
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            D    1   1.00
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            ****
            -Xe     0
            S    5   1.00
               6420.2481656              0.25092173886D-03
                983.54530664             0.16251948178D-02
                219.43881364             0.46037106451D-02
                 23.012587807           -0.14698707182
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            S    2   1.00
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                  6.2390917199           0.38470524721
            S    1   1.00
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                  2.2546815460           0.72619456861
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            P    3   1.00
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                 21.725228086            0.57393353332D-01
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    6   1.00
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                 38.727062692            0.60897654151D-02
                 15.377328089           -0.92782985596D-02
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            D    1   1.00
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            D    1   1.00
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            ****
            -Cs     0
            S    3   1.00
                  5.8778113443           0.12859994983
                  4.3631538286          -0.34632569725
                  1.8048475155           0.69930637051
            S    1   1.00
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            P    4   1.00
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                  1.9656663360          -0.25019961976
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            P    1   1.00
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            D    1   1.00
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            D    1   1.00
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            ****
            -Ba     0
            S    3   1.00
                  2.3961900000          -5.9554766710
                  2.2433050000           6.6805648241
                  0.71740200000         -0.57055347037
            S    1   1.00
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                  2.5207180000          -1.0707548832
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            P    1   1.00
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            P    1   1.00
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            D    1   1.00
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            F    4   1.00
                 10.00                   0.073
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            ****
            -La     0
            S    2   1.00
                  5.0873990000          -0.44173707857
                  4.2709780000           0.85812489720
            S    1   1.00
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            P    4   1.00
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                  2.3820950000           0.51718364643673D+00
                  0.67246658081         -0.44823115995325D+00
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            P    1   1.00
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                  0.32947291040          0.44604068239531D+00
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            D    1   1.00
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            ****
            -Hf     0
            S    2   1.00
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                 11.547491000            1.5261602829
            S    1   1.00
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                  5.9599790000          -0.83713508620273
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                  0.49702823217          0.51965388690539
            P    1   1.00
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                  0.53272310298          0.41484423515705
                  0.20564954488          0.44224303496859
            D    1   1.00
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            ****
            -Ta     0
            S    2   1.00
                 14.400000000            0.99343296745
                 12.000000000           -1.6510077975
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                  5.6984100000          -0.46968874449
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                  0.54478533555          0.52298161137
            P    1   1.00
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                  0.61042908544          0.42959071631
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            D    1   1.00
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            ****
            -W     0
            S    2   1.00
                 15.000000000           -0.53315505392
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            S    1   1.00
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                  6.0848760000          -0.66720686321
                  1.2523777812           0.52090351989
                  0.58569208922          0.51885687511
            P    1   1.00
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                  0.69187452392          0.44121676843
                  0.27865835325          0.43158409241461D+00
            D    1   1.00
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            ****
            -Re     0
            S    2   1.00
                 14.781862000           -1.1395193885
                 12.324075000            1.9371421121
            S    1   1.00
                  5.5098597284           1.0000000
            S    1   1.00
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                  6.3502060000          -0.76096056536
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                  0.62659600547          0.51483045040
            P    1   1.00
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                  0.78702048429          0.45160766937
                  0.32069843172          0.43261236265745D+00
            D    1   1.00
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            ****
            -Os     0
            S    2   1.00
                 15.286736000           -1.0647114485
                 12.700638000            1.8433193269
            S    1   1.00
                  5.7094832504           1.0000000
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            S    1   1.00
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                  6.3036410000          -0.56379438345
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                  0.68442749722          0.52445339821
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.1961650000           0.44501403992
                  1.0550226354           0.43689459722
                  0.41588406618          0.48220605798770D+00
            D    1   1.00
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                  0.5506500              1.0000000
            ****
            -Ir     0
            S    2   1.00
                 15.293709000           -1.6731899791
                 13.573682000            2.3934378976
            S    1   1.00
                  5.8213436542           1.0000000
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            S    1   1.00
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            P    4   1.00
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                  6.2456140000          -0.44863071815131
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                  0.75577412863          0.54052273352337
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.3617430000           0.56835425804006
                  1.1177053710           0.44304381513032
                  0.44322534858          0.47078394930144
            D    1   1.00
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            F    1   1.00
                  0.6100800              1.0000000
            ****
            -Pt     0
            S    2   1.00
                 16.559563000           -0.53808800717
                 13.892440000            0.91402161377
            S    1   1.00
                  5.8531044732           1.0000000
            S    1   1.00
                  1.2498640609           1.0000000
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                  7.2000000000          -0.95441807252
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                  0.73230402180          0.49508234268
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.93629991261          0.46533857641
                  0.37160028160          0.41129165525
            D    1   1.00
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            F    1   1.00
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            ****
            -Au     0
            S    2   1.00
                 20.115299000           -0.15910719389
                 12.193477000            0.79105526778
            S    1   1.00
                  6.0735294368           1.0000000
            S    1   1.00
                  1.3174451569           1.0000000
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            S    1   1.00
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                  7.3353260000          -0.72681584494
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                  0.78159310216          0.49579068859
            P    1   1.00
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            D    4   1.00
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                  3.5682570000           0.40197233762
                  1.2345757130           0.46001988624
                  0.48190232338          0.46152130957882D+00
            D    1   1.00
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            F    1   1.00
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            ****
            -Hg     0
            S    2   1.00
                 26.842049000           -0.26845096483D-01
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            S    1   1.00
                  6.3656242291           1.0000000
            S    1   1.00
                  1.3898932095           1.0000000
            S    1   1.00
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            S    1   1.00
                  0.16047725098          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.1690950000          -0.44026342153
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                  0.83145670425          0.49359746203
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  1.2535869926           0.48342275878173
                  0.50841366863          0.43493523158359
            D    1   1.00
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            F    1   1.00
                  0.7956900              1.0000000
            ****
            -Tl     0
            S    6   1.00
                 45.356924655            0.50938157397D-02
                 20.278843336           -0.14805704314
                 14.420612394            0.36768453564
                  6.2161909754          -0.66820394623
                  1.5002511178           0.96232806743
                  0.76330879305          0.33175999361
            S    2   1.00
                  7.8193195283          -0.18828631537D-01
                  1.3176904042           0.32093431467
            S    1   1.00
                  0.17643545481          1.0000000
            S    1   1.00
                  0.65296835238D-01      1.0000000
            S    1   1.00
                  0.24592841139D-01      1.0000000
            P    4   1.00
                  9.0323058024           0.22738839085
                  7.5356419671          -0.35117975889
                  1.0521421998           0.25690085604
                  0.50303932656          0.84549942764D-01
            P    1   1.00
                  2.0067660913           1.0000000
            P    1   1.00
                  0.16675605056          1.0000000
            P    1   1.00
                  0.48596401464D-01      1.0000000
            D    5   1.00
                  9.4421940760           0.58250776986D-01
                  7.4410003381          -0.11789199301
                  1.9831617772           0.34232057636
                  0.91671748567          0.47557282350
                  0.39647207885          0.30528029435
            D    1   1.00
                  0.15500000000          1.0000000
            D    1   1.00
                  0.39237960293D-01      1.0000000
            ****
            -Pb     0
            S    6   1.00
                 55.727520333            0.29681153058D-02
                 20.302912827           -0.14352634362
                 14.558628750            0.37554188507
                  6.5370530973          -0.67253099800
                  1.5933900686           0.95887533909
                  0.83051419711          0.32593632538
            S    2   1.00
                  8.0719473648          -0.20412061217D-01
                  1.4165737490           0.32865829049
            S    1   1.00
                  0.20418933370          1.0000000
            S    1   1.00
                  0.77159007761D-01      1.0000000
            S    1   1.00
                  0.33059793391D-01      1.0000000
            P    4   1.00
                  9.5531412199           0.20542943990
                  7.5327685129          -0.36407590058
                  1.1185539567           0.32217481686
                  0.53739855255          0.96677743015D-01
            P    1   1.00
                  2.1359869828           1.0000000
            P    1   1.00
                  0.20027494801          1.0000000
            P    1   1.00
                  0.63408011513D-01      1.0000000
            D    5   1.00
                 13.494505735            0.11571042371D-01
                  7.0609770411          -0.66746645076D-01
                  2.1581835375           0.33978760942
                  1.0148541418           0.48523039273
                  0.44632672920          0.29682924018
            D    1   1.00
                  0.17500000000          1.0000000
            D    1   1.00
                  0.50585085346D-01      1.0000000
            ****
            -Bi     0
            S    6   1.00
                175.19632102             0.80278879028D-03
                 19.820147783           -0.14624461250
                 14.960110102            0.37435719885
                  6.7065785571          -0.68476017748
                  1.7391967524           0.90967322081
                  0.94504730591          0.38695797807
            S    2   1.00
                  8.4636832909          -0.20037183144D-01
                  1.5317838545           0.31054408682
            S    1   1.00
                  0.23405391503          1.0000000
            S    1   1.00
                  0.90268814613D-01      1.0000000
            S    1   1.00
                  0.41577775054D-01      1.0000000
            P    4   1.00
                 10.672046293            0.14391258793
                  7.1992185915          -0.37994608603
                  1.5359697528           0.53268032065
                  0.72201275727          0.23037698678
            P    1   1.00
                  2.8508661858           1.0000000
            P    1   1.00
                  0.23769418731          1.0000000
            P    1   1.00
                  0.78768140453D-01      1.0000000
            D    5   1.00
                 15.834273510            0.85062993231D-02
                  7.0956896087          -0.65954380016D-01
                  2.3363137007           0.33707163406
                  1.1208861366           0.49128719933
                  0.50309487376          0.29095930644
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.62256480090D-01      1.0000000
            ****
            -Po     0
            S    6   1.00
                278.13783916             0.91690497839D-03
                 19.659291105           -0.14713009283
                 15.016229647            0.38790413631
                  7.1149978720          -0.67059966298
                  1.7879214122           0.91212928327
                  0.94021655206          0.29153755200
            S    2   1.00
                  8.7584161749          -0.21561417525D-01
                  1.6503945866           0.31638990001
            S    1   1.00
                  0.26329582133          1.0000000
            S    1   1.00
                  0.10190654304          1.0000000
            S    1   1.00
                  0.36854928339D-01      1.0000000
            P    4   1.00
                 10.445945973            0.23631841405
                  8.0293101888          -0.45017818996
                  1.3588798023           0.44160334658
                  0.66829182929          0.14575285544
            P    1   1.00
                  2.4460635387           1.0000000
            P    1   1.00
                  0.27242942777          1.0000000
            P    1   1.00
                  0.88796031338D-01      1.0000000
            P    1   1.00
                  0.24278917089D-01      1.0000000
            D    5   1.00
                 18.292670150            0.72030963652D-02
                  7.1695578539          -0.66160544754D-01
                  2.5029225180           0.34363449378
                  1.2115945443           0.50529101033
                  0.54713334240          0.28301155453
            D    1   1.00
                  0.21500000000          1.0000000
            D    1   1.00
                  0.60680939679D-01      1.0000000
            ****
            -At     0
            S    6   1.00
                303.23376176             0.63504969788D-03
                 20.289449240           -0.13823165350
                 15.383783126            0.38333193283
                  7.4702184232          -0.66837560338
                  1.8731608346           0.91545877992
                  0.97426847543          0.25559567998
            S    2   1.00
                  8.9610112498          -0.23092977605D-01
                  1.7804284294           0.31690635939
            S    1   1.00
                  0.29269461143          1.0000000
            S    1   1.00
                  0.11395353119          1.0000000
            S    1   1.00
                  0.42558321816D-01      1.0000000
            P    4   1.00
                 10.722023134            0.26194870008
                  8.4823338656          -0.46607228264
                  1.3474291294           0.42119853309
                  0.62824011467          0.10643224457
            P    1   1.00
                  2.4814896839           1.0000000
            P    1   1.00
                  0.31036518470          1.0000000
            P    1   1.00
                  0.10144862043          1.0000000
            P    1   1.00
                  0.26996558228D-01      1.0000000
            D    5   1.00
                 20.799819604            0.65227965381D-02
                  7.1664616770          -0.67780885217D-01
                  2.6934397048           0.33954991335
                  1.3175112423           0.50899559178
                  0.59997066293          0.27526771759
            D    1   1.00
                  0.23500000000          1.0000000
            D    1   1.00
                  0.67929272623D-01      1.0000000
            ****
            -Rn     0
            S    5   1.00
               5187.7442468              0.16097034848D-03
                768.14491207             0.10508214789D-02
                159.35182065             0.27375438093D-02
                 21.863432724           -0.55045904905
                 18.388689978            0.78321373922
            S    2   1.00
                 24.816226448           -0.82636797204D-01
                  7.2923301677           1.0926256000
            S    1   1.00
                  2.0850437166           1.0000000
            S    1   1.00
                  1.0915245945           1.0000000
            S    1   1.00
                  0.34915708428          1.0000000
            S    1   1.00
                  0.13648422952          1.0000000
            S    1   1.00
                  0.46837581728D-01      1.0000000
            P    4   1.00
                  9.0845000304          -0.23093917426
                  6.2631489717           0.39747614192
                  2.2545193734           0.83026693838
                  1.1180666918           0.51467013112
            P    3   1.00
                194.68918723             0.26265814046D-03
                 11.210013525            0.19952302621
                  7.5298316489          -0.45994479561
            P    1   1.00
                  0.47444492594          1.0000000
            P    1   1.00
                  0.20172354616          1.0000000
            P    1   1.00
                  0.79503144392D-01      1.0000000
            P    1   1.00
                  0.22264519316D-01      1.0000000
            D    6   1.00
                 75.302723665            0.73590238429D-03
                 17.965913830            0.89490827389D-02
                  7.3741298033          -0.76641663693D-01
                  3.2296258578           0.22975404602
                  1.7937840508           0.43991495311
                  0.94633319732          0.35259395198
            D    1   1.00
                  0.46860482223          1.0000000
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.68815941916D-01      1.0000000
            F    1   1.00
                  2.1000000              1.0000000
            F    1   1.00
                  0.4180600              1.0000000
            ****
            
            -RB     0
            RB-ECP     3     28
            f potential
              1
            2      3.8431140            -12.3169000
            s-f potential
              3
            2      5.0365510             89.5001980
            2      1.9708490              0.4937610
            2      3.8431140             12.3169000
            p-f potential
              3
            2      4.2583410             58.5689740
            2      1.4707090              0.4317910
            2      3.8431140             12.3169000
            d-f potential
              3
            2      3.0231270             26.2248980
            2      0.6503830              0.9628390
            2      3.8431140             12.3169000
            -SR     0
            SR-ECP     3     28
            f potential
              1
            2      4.6339750            -15.8059920
            s-f potential
              3
            2      7.4000740            135.4794300
            2      3.6063790             17.5344630
            2      4.6339750             15.8059920
            p-f potential
              3
            2      6.4848680             88.3597090
            2      3.2880530             15.3943720
            2      4.6339750             15.8059920
            d-f potential
              3
            2      4.6228410             29.8889870
            2      2.2469040              6.6594140
            2      4.6339750             15.8059920
            -Y     0
            Y-ECP     3     28
            f potential
              2
            2      6.5842120            -19.12219811
            2      3.2921060             -2.43637543
            s-f potential
              4
            2      7.4880494            135.15384412
            2      3.7440247             15.55244130
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            p-f potential
              4
            2      6.4453772             87.78499167
            2      3.2226886             11.56406599
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            d-f potential
              4
            2      4.6584472             29.70100072
            2      2.3292236              5.53996847
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            -ZR     0
            ZR-ECP     3     28
            f potential
              2
            2      7.5400000            -21.09377605
            2      3.7700000             -3.08069427
            s-f potential
              4
            2      8.2000000            150.26759106
            2      4.0897278             18.97621650
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            p-f potential
              4
            2      7.1100000             99.62212372
            2      3.5967980             14.16873329
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            d-f potential
              4
            2      5.3500000             35.04512355
            2      2.4918215              6.11125948
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            -NB     0
            NB-ECP     3     28
            f potential
              2
            2      8.4900000            -22.92954996
            2      4.2500000             -3.66630986
            s-f potential
              4
            2      8.9000000            165.17914349
            2      4.4300000             21.99297437
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            p-f potential
              4
            2      7.7700000            111.79441445
            2      3.9600000             16.63348326
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            d-f potential
              4
            2      6.0500000             38.11224880
            2      2.8400000              8.03916727
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            -MO     0
            MO-ECP     3     28
            f potential
              2
            2      9.4500000            -24.80517707
            2      4.7200000             -4.15378155
            s-f potential
              4
            2      9.7145938            180.10310850
            2      4.6805004             24.99722791
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            p-f potential
              4
            2      8.1421366            123.77275231
            2      4.6259863             19.53022800
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            d-f potential
              4
            2      6.6184148             48.37502229
            2      3.2487516              8.89205274
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            -TC     0
            TC-ECP     3     28
            f potential
              2
            2     10.4000000            -26.56244747
            2      5.2000000             -4.58568054
            s-f potential
              4
            2     10.4223462            195.15916591
            2      5.0365160             28.09260333
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            p-f potential
              4
            2      8.9504494            135.28456622
            2      4.8544394             21.80650430
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            d-f potential
              4
            2      6.9456968             54.32972942
            2      3.9705849             11.15506795
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            -RU     0
            RU-ECP     3     28
            f potential
              2
            2     11.3600000            -28.34061627
            2      5.6800000             -4.94462923
            s-f potential
              4
            2     11.1052693            209.82297122
            2      5.4147454             30.65472642
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            p-f potential
              4
            2      9.7712707            146.33618228
            2      5.0739908             24.12787723
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            d-f potential
              4
            2      7.6714231             67.51589667
            2      4.1365647              9.87010415
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            -RH     0
            RH-ECP     3     28
            f potential
              2
            2     12.3100000            -30.09345572
            2      6.1600000             -5.21848192
            s-f potential
              4
            2     11.7200000            225.34775353
            2      5.8200000             32.82318898
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            p-f potential
              4
            2     10.4200000            158.70941159
            2      5.4500000             26.44410049
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            d-f potential
              4
            2      8.8200000             62.75862572
            2      3.8700000             10.97871947
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            -PD     0
            PD-ECP     3     28
            f potential
              2
            2     13.2700000            -31.92955431
            2      6.6300000             -5.39821694
            s-f potential
              4
            2     12.4300000            240.22904033
            2      6.1707594             35.17194347
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            p-f potential
              4
            2     11.0800000            170.41727605
            2      5.8295541             28.47213287
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            d-f potential
              4
            2      9.5100000             69.01384488
            2      4.1397811             11.75086158
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            -AG     0
            AG-ECP     3     28
            f potential
              2
            2     14.2200000            -33.68992012
            2      7.1100000             -5.53112021
            s-f potential
              4
            2     13.1300000            255.13936452
            2      6.5100000             36.86612154
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            p-f potential
              4
            2     11.7400000            182.18186871
            2      6.2000000             30.35775148
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            d-f potential
              4
            2     10.2100000             73.71926087
            2      4.3800000             12.50211712
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            -CD     0
            CD-ECP     3     28
            f potential
              2
            2     15.1847957            -35.47662555
            2      7.5923978             -5.61767685
            s-f potential
              4
            2     13.8358689            270.00948324
            2      6.8572704             38.76730798
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            p-f potential
              4
            2     12.4049710            193.82962939
            2      6.5677995             31.89652523
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            d-f potential
              4
            2     10.8969253             79.19364700
            2      4.6411649             13.23082674
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            -IN     0
            IN-ECP     3     28
            f potential
              2
            2     12.53905600           -13.72807800
            2     12.55256100           -18.20686600
            s-f potential
              4
            2     15.39282200           281.12235000
            2      8.05586400            61.90147000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            p-f potential
              6
            2     13.92867200            67.46215400
            2     13.34723400           134.94925000
            2      7.61413200            14.74614000
            2      7.31836500            29.63926200
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            d-f potential
              6
            2     14.03471500            35.49325400
            2     14.51161600            53.17877300
            2      5.55055000             9.17728100
            2      5.05941500            12.39241000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            -SN     0
            SN-ECP     3     28
            f potential
              2
            2     12.28234800           -12.57633300
            2     12.27215000           -16.59594400
            s-f potential
              4
            2     17.42041400           279.98868200
            2      7.63115500            62.37781000
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            p-f potential
              6
            2     16.13102400            66.16252300
            2     15.62807700           132.17439600
            2      7.32560800            16.33941700
            2      6.94251900            32.48895900
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            d-f potential
              6
            2     15.51497600            36.38744100
            2     15.18816000            54.50784100
            2      5.45602400             8.69682300
            2      5.36310500            12.84020800
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            -SB     0
            SB-ECP     3     28
            f potential
              2
            2     14.44497800           -15.36680100
            2     14.44929500           -20.29613800
            s-f potential
              4
            2     16.33086500           281.07158100
            2      8.55654200            61.71660400
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            p-f potential
              6
            2     14.47033700            67.45738000
            2     13.81619400           134.93350300
            2      8.42492400            14.71634400
            2      8.09272800            29.51851200
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            d-f potential
              6
            2     14.88633100            35.44781500
            2     15.14631900            53.14346600
            2      5.90826700             9.17922300
            2      5.59432200            13.24025300
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            -TE     0
            TE-ECP     3     28
            f potential
              2
            2     15.20616800           -15.74545000
            2     15.20170200           -20.74244800
            s-f potential
              4
            2     16.81447300           281.04584300
            2      8.79352600            61.62065600
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            p-f potential
              6
            2     14.87780100            67.44946400
            2     14.26973100           134.90430400
            2      8.72443500            14.68954700
            2      8.29151500            29.41506300
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            d-f potential
              6
            2     15.20500800            35.43205700
            2     15.22584800            53.13568700
            2      6.07176900             9.06980200
            2      5.80476000            13.12230400
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            -I     0
            I-ECP     3     28
            f potential
              4
            2     19.45860900           -21.84204000
            2     19.34926000           -28.46819100
            2      4.82376700            -0.24371300
            2      4.88431500            -0.32080400
            s-f potential
              7
            2     40.01583500            49.99429300
            2     17.42974700           281.02531700
            2      9.00548400            61.57332600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            p-f potential
              8
            2     15.35546600            67.44284100
            2     14.97183300           134.88113700
            2      8.96016400            14.67505100
            2      8.25909600            29.37566600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            d-f potential
              10
            2     15.06890800            35.43952900
            2     14.55532200            53.17605700
            2      6.71864700             9.06719500
            2      6.45639300            13.20693700
            2      1.19177900             0.08933500
            2      1.29115700             0.05238000
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            -XE     0
            XE-ECP     3     28
            f potential
              4
            2     20.88155700           -23.08929500
            2     20.78344300           -30.07447500
            2      5.25338900            -0.28822700
            2      5.36118800            -0.38692400
            s-f potential
              7
            2     40.00518400            49.99796200
            2     17.81221400           281.01330300
            2      9.30415000            61.53825500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            p-f potential
              8
            2     15.70177200            67.43914200
            2     15.25860800           134.87471100
            2      9.29218400            14.66330000
            2      8.55900300            29.35473000
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            d-f potential
              10
            2     15.18560000            35.43690800
            2     14.28450000            53.19577200
            2      7.12188900             9.04623200
            2      6.99196300            13.22368100
            2      0.62394600             0.08485300
            2      0.64728400             0.04415500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            -CS     0
            CS-ECP     3     46
            f potential
              1
            2      3.1232690            -28.8843090
            s-f potential
              3
            2      4.0797500             84.5477300
            2      2.4174060             16.6541730
            2      3.1232690             28.8843090
            p-f potential
              3
            2      5.5140800            157.0490590
            2      2.1603160             26.4233070
            2      3.1232690             28.8843090
            d-f potential
              3
            2      1.8074100             13.1727530
            2      0.8581820              3.3428330
            2      3.1232690             28.8843090
            -BA     0
            BA-ECP     3     46
            f potential
              1
            2      3.5894650            -33.4731740
            s-f potential
              3
            2      9.5269860            427.8458160
            2      4.4875100            204.4175300
            2      3.5894650             33.4731740
            p-f potential
              3
            2      8.3159300            293.6058640
            2      4.2922170            294.1933160
            2      3.5894650             33.4731740
            d-f potential
              3
            2      5.9161080            112.5504020
            2      2.8748420            181.7826210
            2      3.5894650             33.4731740
            -LA     0
            LA-ECP     3     46
            f potential
              1
            2      4.0286000            -36.0100160
            s-f potential
              3
            2      3.3099000             91.9321770
            2      1.6550000             -3.7887640
            2      4.0286000             36.0100160
            p-f potential
              3
            2      2.8368000             63.7594860
            2      1.4184000             -0.6479580
            2      4.0286000             36.0100160
            d-f potential
              3
            2      2.0213000             36.1161730
            2      1.0107000              0.2191140
            2      4.0286000             36.0100160
            -HF     0
            HF-ECP     3     60
            f potential
              1
            2      1.78576984            10.04672251
            s-f potential
              3
            2     14.76995900          1499.28471073
            2      7.38497940            40.28210136
            2      1.78576984           -10.04672251
            p-f potential
              3
            2      9.84948950           397.73300533
            2      4.92474450            19.31640586
            2      1.78576984           -10.04672251
            d-f potential
              3
            2      6.09675640           101.32980526
            2      3.04837820             5.87343821
            2      1.78576984           -10.04672251
            -TA     0
            TA-ECP     3     60
            f potential
              1
            2      2.01788111            12.01796094
            s-f potential
              3
            2     14.54640770          1345.88064703
            2      7.27320380            36.76680620
            2      2.01788111           -12.01796094
            p-f potential
              3
            2      9.93556529           378.42530145
            2      4.96778243            22.29309086
            2      2.01788111           -12.01796094
            d-f potential
              3
            2      6.34737691           104.88395571
            2      3.17368846             8.75584805
            2      2.01788111           -12.01796094
            -W     0
            W-ECP     3     60
            f potential
              1
            2      2.25888846            14.15257947
            s-f potential
              3
            2     14.32285640          1192.39588226
            2      7.16142810            32.52293315
            2      2.25888846           -14.15257947
            p-f potential
              3
            2     10.02164110           359.03196711
            2      5.01082040            24.03038019
            2      2.25888846           -14.15257947
            d-f potential
              3
            2      6.59799743           108.30134897
            2      3.29899871            10.98252827
            2      2.25888846           -14.15257947
            -RE     0
            RE-ECP     3     60
            f potential
              1
            2      2.50865059            16.44985227
            s-f potential
              3
            2     14.09930510          1038.95157226
            2      7.04965250            29.56173830
            2      2.50865059           -16.44985227
            p-f potential
              3
            2     10.10771690           339.54350965
            2      5.05385830            24.91369646
            2      2.50865059           -16.44985227
            d-f potential
              3
            2      6.84861794           111.69965275
            2      3.42430897            12.62432927
            2      2.50865059           -16.44985227
            -OS     0
            OS-ECP     3     60
            f potential
              1
            2      2.76707510            18.90945701
            s-f potential
              3
            2     13.87575390           885.40571914
            2      6.93787690            25.96704014
            2      2.76707510           -18.90945701
            p-f potential
              3
            2     10.19379260           320.08390185
            2      5.09689620            26.14876493
            2      2.76707510           -18.90945701
            d-f potential
              3
            2      7.09923846           115.04484313
            2      3.54961923            13.62257457
            2      2.76707510           -18.90945701
            -IR     0
            IR-ECP     3     60
            f potential
              1
            2      3.03407192            21.53103107
            s-f potential
              3
            2     13.65220260           732.26919978
            2      6.82610130            26.48472087
            2      3.03407192           -21.53103107
            p-f potential
              3
            2     10.27986840           299.48947357
            2      5.13993410            26.46623354
            2      3.03407192           -21.53103107
            d-f potential
              3
            2      7.34985897           124.45759451
            2      3.67492949            14.03599518
            2      3.03407192           -21.53103107
            -PT     0
            PT-ECP     3     60
            f potential
              1
            2      3.30956857            24.31437573
            s-f potential
              3
            2     13.42865130           579.22386092
            2      6.71432560            29.66949062
            2      3.30956857           -24.31437573
            p-f potential
              3
            2     10.36594420           280.86077422
            2      5.18297210            26.74538204
            2      3.30956857           -24.31437573
            d-f potential
              3
            2      7.60047949           120.39644429
            2      3.80023974            15.81092058
            2      3.30956857           -24.31437573
            -AU     0
            AU-ECP     3     60
            f potential
              2
            2      4.78982000            30.49008890
            2      2.39491000             5.17107381
            s-f potential
              4
            2     13.20510000           426.84667920
            2      6.60255000            37.00708285
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            p-f potential
              4
            2     10.45202000           261.19958038
            2      5.22601000            26.96249604
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            d-f potential
              4
            2      7.85110000           124.79066561
            2      3.92555000            16.30072573
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            -HG     0
            HG-ECP     3     60
            f potential
              1
            2      3.88579112            30.36499643
            s-f potential
              3
            2     12.98154870           275.73721174
            2      6.49077440            49.08921249
            2      3.88579112           -30.36499643
            p-f potential
              3
            2     10.53809580           241.54007398
            2      5.26904790            27.39659081
            2      3.88579112           -30.36499643
            d-f potential
              3
            2      8.10172051           127.86700761
            2      4.05086026            16.60831151
            2      3.88579112           -30.36499643
            -TL     0
            TL-ECP     3     60
            f potential
              4
            2      5.62639900            15.82548800
            2      5.54895200            21.10402100
            2      2.87494600             2.91512700
            2      2.82145100             3.89690300
            s-f potential
              6
            2     12.16780500           281.28466300
            2      8.29490900            62.43425100
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            p-f potential
              8
            2      7.15149200             4.63340800
            2      5.17286500             9.34175600
            2      9.89107200            72.29925300
            2      9.00339100           144.55803700
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            d-f potential
              8
            2      7.13021800            35.94303900
            2      6.92690600            53.90959300
            2      5.41757000            10.38193900
            2      5.13868100            15.58382200
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            -PB     0
            PB-ECP     3     60
            f potential
              2
            2      3.88751200            12.20989200
            2      3.81196300            16.19029100
            s-f potential
              4
            2     12.29630300           281.28549900
            2      8.63263400            62.52021700
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            p-f potential
              6
            2     10.24179000            72.27689700
            2      8.92417600           144.59108300
            2      6.58134200             4.75869300
            2      6.25540300             9.94062100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            d-f potential
              6
            2      7.75433600            35.84850700
            2      7.72028100            53.72434200
            2      4.97026400            10.11525600
            2      4.56378900            14.83373100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            -BI     0
            BI-ECP     3     60
            f potential
              2
            2      4.21454600            13.71338300
            2      4.13340000            18.19430800
            s-f potential
              4
            2     13.04309000           283.26422700
            2      8.22168200            62.47195900
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            p-f potential
              6
            2     10.46777700            72.00149900
            2      9.11890100           144.00227700
            2      6.75479100             5.00794500
            2      6.25259200             9.99155000
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            d-f potential
              6
            2      8.08147400            36.39625900
            2      7.89059500            54.59766400
            2      4.95555600             9.98429400
            2      4.70455900            14.98148500
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            -PO     0
            PO-ECP     3     60
            f potential
              4
            2      5.01327000            17.42829500
            2      4.98464000            23.38035300
            2      1.32676000             0.16339200
            2      1.52875800             0.32456600
            s-f potential
              6
            2     13.27722700           283.24470600
            2      8.39951800            62.39646100
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            p-f potential
              8
            2     10.66568200            71.99171600
            2      9.28375300           143.97187100
            2      6.87274900             4.94961500
            2      6.32615000             9.74049900
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            d-f potential
              8
            2      8.21486600            36.37838300
            2      8.00869600            54.56271500
            2      5.05522700             9.88949900
            2      4.78255300            14.69387700
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            -AT     0
            AT-ECP     3     60
            f potential
              4
            2      5.81216300            19.87019800
            2      5.75371500            26.41645200
            2      2.51347200             0.99497000
            2      2.53626100             1.49070100
            s-f potential
              7
            2     30.20083200            49.95715800
            2     13.61230600           283.21037100
            2      8.52934000            62.28105200
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            p-f potential
              8
            2     10.85406500            71.98237100
            2      9.46822900           143.90353200
            2      7.03111400             4.87175900
            2      6.14385800             8.98305900
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            d-f potential
              8
            2      8.31351500            36.36323700
            2      7.99896500            54.54897000
            2      5.17996600             9.77628500
            2      4.94222600            14.26475500
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            -RN     0
            RN-ECP     3     60
            f potential
              4
            2      6.34857100            21.79729000
            2      6.29594900            28.94680500
            2      2.88211800             1.44736500
            2      2.90804800             2.17796400
            s-f potential
              7
            2     30.15124200            49.96555100
            2     14.52124100           283.07000000
            2      8.05203800            62.00287000
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            p-f potential
              8
            2     11.00994200            71.96911900
            2      9.61762500           143.86055900
            2      7.33600800             4.71476100
            2      6.40625300             9.01306500
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            d-f potential
              8
            2      8.36922000            36.36836500
            2      8.11697500            54.55176100
            2      5.35365600             9.63448700
            2      5.09721200            14.38790200
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/Complexes_Cheeseman/Gau-11325.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/Complexes_Cheeseman/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=     11326.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                 6-Sep-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=64GB
 %chk=NiComplex_wB97XD_def2SVPDr
 ----------------------------------------------------------------------
 #P wB97XD/Gen Integral=(UltraFineGrid) SCF=(NoSymm,MaxCyc=120) Polar=R
 OA Guess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-58,75=-5,116=-2/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Mon Sep  6 11:32:15 2021, MaxMem=  8589934592 cpu:               0.9 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "NiComplex_wB97XD_def2SVPDr.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  Ni                                               -0.000000000000     -0.000000000000      0.652500000000
  N                                                -0.082892000000      1.531465000000      1.779512000000
  N                                                 0.035135000000      1.258858000000     -0.736700000000
  N                                                -0.035135000000     -1.258858000000     -0.736700000000
  N                                                 0.082892000000     -1.531465000000      1.779512000000
  C                                                -0.174405000000      1.886424000000      3.066827000000
  H                                                -0.190593000000      1.149673000000      3.853964000000
  C                                                -0.246672000000      3.286447000000      3.185987000000
  H                                                -0.325652000000      3.840549000000      4.106914000000
  C                                                -0.197796000000      3.805625000000      1.891409000000
  H                                                -0.229262000000      4.843857000000      1.601943000000
  C                                                -0.097056000000      2.701930000000      1.030922000000
  C                                                -0.000000000000      2.502585000000     -0.361601000000
  H                                                 0.056610000000      3.325630000000     -1.068678000000
  C                                                 0.316614000000      0.700637000000     -2.048574000000
  H                                                 1.404478000000      0.553540000000     -2.107013000000
  C                                                -0.124490000000      1.490760000000     -3.271684000000
  H                                                 0.338173000000      2.479802000000     -3.282004000000
  H                                                -1.208016000000      1.640740000000     -3.234017000000
  C                                                 0.267203000000      0.718040000000     -4.538312000000
  H                                                 1.359244000000      0.694817000000     -4.613383000000
  H                                                -0.093288000000      1.247887000000     -5.422265000000
  C                                                -0.267203000000     -0.718040000000     -4.538312000000
  H                                                 0.093288000000     -1.247887000000     -5.422265000000
  H                                                -1.359244000000     -0.694817000000     -4.613383000000
  C                                                 0.124490000000     -1.490760000000     -3.271684000000
  H                                                 1.208016000000     -1.640740000000     -3.234017000000
  H                                                -0.338173000000     -2.479802000000     -3.282004000000
  C                                                -0.316614000000     -0.700637000000     -2.048574000000
  H                                                -1.404478000000     -0.553540000000     -2.107013000000
  C                                                -0.000000000000     -2.502585000000     -0.361601000000
  H                                                -0.056610000000     -3.325630000000     -1.068678000000
  C                                                 0.097056000000     -2.701930000000      1.030922000000
  C                                                 0.197796000000     -3.805625000000      1.891409000000
  H                                                 0.229262000000     -4.843857000000      1.601943000000
  C                                                 0.246672000000     -3.286447000000      3.185987000000
  H                                                 0.325652000000     -3.840549000000      4.106914000000
  C                                                 0.174405000000     -1.886424000000      3.066827000000
  H                                                 0.190593000000     -1.149673000000      3.853964000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     39 NQM=       39 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          58          14          14          14          14          12           1          12           1          12
 AtmWgt=  57.9353471  14.0030740  14.0030740  14.0030740  14.0030740  12.0000000   1.0078250  12.0000000   1.0078250  12.0000000
 NucSpn=           0           2           2           2           2           0           1           0           1           0
 AtZEff=  25.4800000   4.5500000   4.5500000   4.5500000   4.5500000   3.6000000   1.0000000   3.6000000   1.0000000   3.6000000
 NQMom=    0.0000000   2.0440000   2.0440000   2.0440000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.4037610   0.4037610   0.4037610   0.4037610   0.0000000   2.7928460   0.0000000   2.7928460   0.0000000
 AtZNuc=  28.0000000   7.0000000   7.0000000   7.0000000   7.0000000   6.0000000   1.0000000   6.0000000   1.0000000   6.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1          12          12           1          12           1          12           1           1          12
 AtmWgt=   1.0078250  12.0000000  12.0000000   1.0078250  12.0000000   1.0078250  12.0000000   1.0078250   1.0078250  12.0000000
 NucSpn=           1           0           0           1           0           1           0           1           1           0
 AtZEff=   1.0000000   3.6000000   3.6000000   1.0000000   3.6000000   1.0000000   3.6000000   1.0000000   1.0000000   3.6000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.0000000   0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000
 AtZNuc=   1.0000000   6.0000000   6.0000000   1.0000000   6.0000000   1.0000000   6.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=           1           1          12           1           1          12           1           1          12           1
 AtmWgt=   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250  12.0000000   1.0078250
 NucSpn=           1           1           0           1           1           0           1           1           0           1
 AtZEff=   1.0000000   1.0000000   3.6000000   1.0000000   1.0000000   3.6000000   1.0000000   1.0000000   3.6000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000   2.7928460
 AtZNuc=   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   6.0000000   1.0000000

  Atom        31          32          33          34          35          36          37          38          39
 IAtWgt=          12           1          12          12           1          12           1          12           1
 AtmWgt=  12.0000000   1.0078250  12.0000000  12.0000000   1.0078250  12.0000000   1.0078250  12.0000000   1.0078250
 NucSpn=           0           1           0           0           1           0           1           0           1
 AtZEff=   3.6000000   1.0000000   3.6000000   3.6000000   1.0000000   3.6000000   1.0000000   3.6000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   2.7928460
 AtZNuc=   6.0000000   1.0000000   6.0000000   6.0000000   1.0000000   6.0000000   1.0000000   6.0000000   1.0000000
 Using perturbation frequencies:    0.085645
 Leave Link  101 at Mon Sep  6 11:32:15 2021, MaxMem=  8589934592 cpu:               1.1 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         28           0       -0.000000   -0.000000    0.652500
      2          7           0       -0.082892    1.531465    1.779512
      3          7           0        0.035135    1.258858   -0.736700
      4          7           0       -0.035135   -1.258858   -0.736700
      5          7           0        0.082892   -1.531465    1.779512
      6          6           0       -0.174405    1.886424    3.066827
      7          1           0       -0.190593    1.149673    3.853964
      8          6           0       -0.246672    3.286447    3.185987
      9          1           0       -0.325652    3.840549    4.106914
     10          6           0       -0.197796    3.805625    1.891409
     11          1           0       -0.229262    4.843857    1.601943
     12          6           0       -0.097056    2.701930    1.030922
     13          6           0       -0.000000    2.502585   -0.361601
     14          1           0        0.056610    3.325630   -1.068678
     15          6           0        0.316614    0.700637   -2.048574
     16          1           0        1.404478    0.553540   -2.107013
     17          6           0       -0.124490    1.490760   -3.271684
     18          1           0        0.338173    2.479802   -3.282004
     19          1           0       -1.208016    1.640740   -3.234017
     20          6           0        0.267203    0.718040   -4.538312
     21          1           0        1.359244    0.694817   -4.613383
     22          1           0       -0.093288    1.247887   -5.422265
     23          6           0       -0.267203   -0.718040   -4.538312
     24          1           0        0.093288   -1.247887   -5.422265
     25          1           0       -1.359244   -0.694817   -4.613383
     26          6           0        0.124490   -1.490760   -3.271684
     27          1           0        1.208016   -1.640740   -3.234017
     28          1           0       -0.338173   -2.479802   -3.282004
     29          6           0       -0.316614   -0.700637   -2.048574
     30          1           0       -1.404478   -0.553540   -2.107013
     31          6           0       -0.000000   -2.502585   -0.361601
     32          1           0       -0.056610   -3.325630   -1.068678
     33          6           0        0.097056   -2.701930    1.030922
     34          6           0        0.197796   -3.805625    1.891409
     35          1           0        0.229262   -4.843857    1.601943
     36          6           0        0.246672   -3.286447    3.185987
     37          1           0        0.325652   -3.840549    4.106914
     38          6           0        0.174405   -1.886424    3.066827
     39          1           0        0.190593   -1.149673    3.853964
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Ni   0.000000
     2  N    1.903264   0.000000
     3  N    1.875056   2.533687   0.000000
     4  N    1.875056   3.757593   2.518696   0.000000
     5  N    1.903264   3.067413   3.757593   2.533687   0.000000
     6  C    3.068874   1.338488   3.860643   4.937511   3.661331
     7  H    3.406970   2.112041   4.597507   5.186462   3.400977
     8  C    4.156938   2.254985   4.424704   6.007663   5.029817
     9  H    5.175794   3.287492   5.500536   7.039101   5.868751
    10  C    4.007094   2.279809   3.667047   5.708100   5.345637
    11  H    4.941351   3.320376   4.288517   6.538354   6.385429
    12  C    2.730027   1.389452   2.285699   4.337760   4.302836
    13  C    2.700247   2.352511   1.299535   3.780263   4.567800
    14  H    3.745060   3.369076   2.093375   4.597408   5.630653
    15  C    2.808369   3.937527   1.453222   2.384190   4.437471
    16  H    3.145453   4.274773   2.061633   2.689801   4.604228
    17  C    4.199653   5.051531   2.550569   3.740926   5.889943
    18  H    4.663057   5.166777   2.839209   4.538228   6.463310
    19  H    4.388205   5.139389   2.815644   4.002488   6.071639
    20  C    5.247048   6.379587   3.846894   4.295554   6.708885
    21  H    5.482685   6.606727   4.135224   4.559584   6.888724
    22  H    6.202314   7.207365   4.687337   5.314289   7.721491
    23  C    5.247048   6.708885   4.295554   3.846894   6.379587
    24  H    6.202314   7.721491   5.314289   4.687337   7.207365
    25  H    5.482685   6.888724   4.559584   4.135224   6.606727
    26  C    4.199653   5.889943   3.740926   2.550569   5.051531
    27  H    4.388205   6.071639   4.002488   2.815644   5.139389
    28  H    4.663057   6.463310   4.538228   2.839209   5.166777
    29  C    2.808369   4.437471   2.384190   1.453222   3.937527
    30  H    3.145453   4.604228   2.689801   2.061633   4.274773
    31  C    2.700247   4.567800   3.780263   1.299535   2.352511
    32  H    3.745060   5.630653   4.597408   2.093375   3.369076
    33  C    2.730027   4.302836   4.337760   2.285699   1.389452
    34  C    4.007094   5.345637   5.708100   3.667047   2.279809
    35  H    4.941351   6.385429   6.538354   4.288517   3.320376
    36  C    4.156938   5.029817   6.007663   4.424704   2.254985
    37  H    5.175794   5.868751   7.039101   5.500536   3.287492
    38  C    3.068874   3.661331   4.937511   3.860643   1.338488
    39  H    3.406970   3.400977   5.186462   4.597507   2.112041
                    6          7          8          9         10
     6  C    0.000000
     7  H    1.078262   0.000000
     8  C    1.406942   2.239451   0.000000
     9  H    2.218842   2.706111   1.077670   0.000000
    10  C    2.250664   3.302386   1.395660   2.219466   0.000000
    11  H    3.300804   4.326672   2.221491   2.700148   1.078289
    12  C    2.194525   3.223014   2.237934   3.287923   1.403114
    13  C    3.487720   4.431443   3.641520   4.675877   2.610190
    14  H    4.384870   5.387792   4.265641   5.215172   3.009524
    15  C    5.273947   5.941283   5.865521   6.939855   5.042721
    16  H    5.571182   6.199425   6.181499   7.239521   5.397288
    17  C    6.351044   7.134113   6.703800   7.746334   5.658755
    18  H    6.397069   7.278109   6.544282   7.542440   5.367427
    19  H    6.389785   7.177449   6.696938   7.714078   5.654844
    20  C    7.707028   8.415829   8.156321   9.210943   7.147777
    21  H    7.921971   8.620026   8.374108   9.422212   7.376572
    22  H    8.513459   9.277259   8.847670   9.878317   7.748727
    23  C    8.039278   8.597937   8.700640   9.773642   7.861913
    24  H    9.053190   9.585265   9.735387  10.810779   8.894523
    25  H    8.188545   8.744361   8.827143   9.883392   7.994702
    26  C    7.188284   7.605657   8.041205   9.114230   7.403586
    27  H    7.352048   7.744804   8.222514   9.289022   7.609809
    28  H    7.707036   8.007303   8.665616   9.723328   8.141898
    29  C    5.734146   6.187042   6.580453   7.649345   5.986984
    30  H    5.851079   6.317254   6.640923   7.686662   6.037034
    31  C    5.572067   5.580887   6.794050   7.765889   6.701395
    32  H    6.654456   6.654224   7.864977   8.843826   7.722490
    33  C    5.027086   4.784052   6.373626   7.241853   6.570818
    34  C    5.824050   5.343917   7.222947   7.977872   7.621523
    35  H    6.899675   6.416407   8.296840   9.055480   8.664855
    36  C    5.191349   4.507389   6.591383   7.209004   7.222947
    37  H    5.842094   5.023227   7.209004   7.708662   7.977872
    38  C    3.788938   3.157640   5.191349   5.842094   5.824050
    39  H    3.157640   2.330728   4.507389   5.023227   5.343917
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.220674   0.000000
    13  C    3.064249   1.410063   0.000000
    14  H    3.085280   2.195663   1.086538   0.000000
    15  C    5.548921   3.695889   2.488602   2.813963   0.000000
    16  H    5.901888   4.088621   2.969478   3.252594   1.099318
    17  C    5.916627   4.469911   3.083484   2.872765   1.521468
    18  H    5.455610   4.340518   2.940006   2.386109   2.165004
    19  H    5.882553   4.533218   3.233087   3.021064   2.147921
    20  C    7.414282   5.923248   4.549826   4.345369   2.490289
    21  H    7.639906   6.165022   4.815934   4.602496   2.768638
    22  H    7.892337   6.614974   5.214719   4.826303   3.442280
    23  C    8.284858   6.537699   5.280979   5.338022   2.924428
    24  H    9.303380   7.568415   6.299608   6.314438   3.902360
    25  H    8.401431   6.707398   5.490772   5.543787   3.366606
    26  C    8.000297   6.011668   4.942761   5.296740   2.516969
    27  H    8.215977   6.225086   5.184324   5.538886   2.771627
    28  H    8.803453   6.746096   5.785092   6.225569   3.473512
    29  C    6.638924   4.594449   3.634110   4.160567   1.537708
    30  H    6.653524   4.706811   3.789317   4.273275   2.130383
    31  C    7.607777   5.388461   5.005170   5.871222   3.634110
    32  H    8.596659   6.382902   5.871222   6.652224   4.160567
    33  C    7.574394   5.407345   5.388461   6.382902   4.594449
    34  C    8.664855   6.570818   6.701395   7.722490   5.986984
    35  H    9.698559   7.574394   7.607777   8.596659   6.638924
    36  C    8.296840   6.373626   6.794050   7.864977   6.580453
    37  H    9.055480   7.241853   7.765889   8.843826   7.649345
    38  C    6.899675   5.027086   5.572067   6.654456   5.734146
    39  H    6.416407   4.784052   5.580887   6.654224   6.187042
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.138360   0.000000
    18  H    2.495615   1.091956   0.000000
    19  H    3.045861   1.094505   1.759838   0.000000
    20  C    2.689176   1.534557   2.164983   2.174588   0.000000
    21  H    2.510756   2.152939   2.449761   3.064024   1.094865
    22  H    3.703555   2.164477   2.506889   2.487043   1.091817
    23  C    3.212888   2.550198   3.488694   2.854848   1.532291
    24  H    3.994403   3.488927   4.305386   3.850453   2.162519
    25  H    3.934266   2.846317   3.838229   2.716679   2.155720
    26  C    2.678431   2.991898   3.976321   3.403422   2.550198
    27  H    2.474591   3.403422   4.211626   4.074963   2.854848
    28  H    3.690339   3.976321   5.005509   4.211626   3.488694
    29  C    2.130383   2.516969   3.473512   2.771627   2.924428
    30  H    3.019248   2.678431   3.690339   2.474591   3.212888
    31  C    3.789317   4.942761   5.785092   5.184324   5.280979
    32  H    4.273275   5.296740   6.225569   5.538886   5.338022
    33  C    4.706811   6.011668   6.746096   6.225086   6.537699
    34  C    6.037034   7.403586   8.141898   7.609809   7.861913
    35  H    6.653524   8.000297   8.803453   8.215977   8.284858
    36  C    6.640923   8.041205   8.665616   8.222514   8.700640
    37  H    7.686662   9.114230   9.723328   9.289022   9.773642
    38  C    5.851079   7.188284   7.707036   7.352048   8.039278
    39  H    6.317254   7.605657   8.007303   7.744804   8.597937
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.752149   0.000000
    23  C    2.155720   2.162519   0.000000
    24  H    2.455816   2.502738   1.091817   0.000000
    25  H    3.053074   2.455816   1.094865   1.752149   0.000000
    26  C    2.846317   3.488927   1.534557   2.164477   2.152939
    27  H    2.716679   3.850453   2.174588   2.487043   3.064024
    28  H    3.838229   4.305386   2.164983   2.506889   2.449761
    29  C    3.366606   3.902360   2.490289   3.442280   2.768638
    30  H    3.934266   3.994403   2.689176   3.703555   2.510756
    31  C    5.490772   6.299608   4.549826   5.214719   4.815934
    32  H    5.543787   6.314438   4.345369   4.826303   4.602496
    33  C    6.707398   7.568415   5.923248   6.614974   6.165022
    34  C    7.994702   8.894523   7.147777   7.748727   7.376572
    35  H    8.401431   9.303380   7.414282   7.892337   7.639906
    36  C    8.827143   9.735387   8.156321   8.847670   8.374108
    37  H    9.883392  10.810779   9.210943   9.878317   9.422212
    38  C    8.188545   9.053190   7.707028   8.513459   7.921971
    39  H    8.744361   9.585265   8.415829   9.277259   8.620026
                   26         27         28         29         30
    26  C    0.000000
    27  H    1.094505   0.000000
    28  H    1.091956   1.759838   0.000000
    29  C    1.521468   2.147921   2.165004   0.000000
    30  H    2.138360   3.045861   2.495615   1.099318   0.000000
    31  C    3.083484   3.233087   2.940006   2.488602   2.969478
    32  H    2.872765   3.021064   2.386109   2.813963   3.252594
    33  C    4.469911   4.533218   4.340518   3.695889   4.088621
    34  C    5.658755   5.654844   5.367427   5.042721   5.397288
    35  H    5.916627   5.882553   5.455610   5.548921   5.901888
    36  C    6.703800   6.696938   6.544282   5.865521   6.181499
    37  H    7.746334   7.714078   7.542440   6.939855   7.239521
    38  C    6.351044   6.389785   6.397069   5.273947   5.571182
    39  H    7.134113   7.177449   7.278109   5.941283   6.199425
                   31         32         33         34         35
    31  C    0.000000
    32  H    1.086538   0.000000
    33  C    1.410063   2.195663   0.000000
    34  C    2.610190   3.009524   1.403114   0.000000
    35  H    3.064249   3.085280   2.220674   1.078289   0.000000
    36  C    3.641520   4.265641   2.237934   1.395660   2.221491
    37  H    4.675877   5.215172   3.287923   2.219466   2.700148
    38  C    3.487720   4.384870   2.194525   2.250664   3.300804
    39  H    4.431443   5.387792   3.223014   3.302386   4.326672
                   36         37         38         39
    36  C    0.000000
    37  H    1.077670   0.000000
    38  C    1.406942   2.218842   0.000000
    39  H    2.239451   2.706111   1.078262   0.000000
 Stoichiometry    C16H18N4Ni
 Framework group  C2[C2(Ni),X(C16H18N4)]
 Deg. of freedom    56
 Full point group                 C2      NOp   2
 RotChk:  IX=0 Diff= 1.11D-15
 Largest Abelian subgroup         C2      NOp   2
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         28           0        0.000000    0.000000    0.652500
      2          7           0       -0.082892    1.531465    1.779512
      3          7           0        0.035135    1.258858   -0.736700
      4          7           0       -0.035135   -1.258858   -0.736700
      5          7           0        0.082892   -1.531465    1.779512
      6          6           0       -0.174405    1.886424    3.066827
      7          1           0       -0.190593    1.149673    3.853964
      8          6           0       -0.246672    3.286447    3.185987
      9          1           0       -0.325652    3.840549    4.106914
     10          6           0       -0.197796    3.805625    1.891409
     11          1           0       -0.229262    4.843857    1.601943
     12          6           0       -0.097056    2.701930    1.030922
     13          6           0        0.000000    2.502585   -0.361601
     14          1           0        0.056610    3.325630   -1.068678
     15          6           0        0.316614    0.700637   -2.048574
     16          1           0        1.404478    0.553540   -2.107013
     17          6           0       -0.124490    1.490760   -3.271684
     18          1           0        0.338173    2.479802   -3.282004
     19          1           0       -1.208016    1.640740   -3.234017
     20          6           0        0.267203    0.718040   -4.538312
     21          1           0        1.359244    0.694817   -4.613383
     22          1           0       -0.093288    1.247887   -5.422265
     23          6           0       -0.267203   -0.718040   -4.538312
     24          1           0        0.093288   -1.247887   -5.422265
     25          1           0       -1.359244   -0.694817   -4.613383
     26          6           0        0.124490   -1.490760   -3.271684
     27          1           0        1.208016   -1.640740   -3.234017
     28          1           0       -0.338173   -2.479802   -3.282004
     29          6           0       -0.316614   -0.700637   -2.048574
     30          1           0       -1.404478   -0.553540   -2.107013
     31          6           0       -0.000000   -2.502585   -0.361601
     32          1           0       -0.056610   -3.325630   -1.068678
     33          6           0        0.097056   -2.701930    1.030922
     34          6           0        0.197796   -3.805625    1.891409
     35          1           0        0.229262   -4.843857    1.601943
     36          6           0        0.246672   -3.286447    3.185987
     37          1           0        0.325652   -3.840549    4.106914
     38          6           0        0.174405   -1.886424    3.066827
     39          1           0        0.190593   -1.149673    3.853964
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.3745811           0.2799131           0.1619734
 Leave Link  202 at Mon Sep  6 11:32:16 2021, MaxMem=  8589934592 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       7      9     11     14     16     18     19     21     22     24
 Centers:      25     27     28     30     32     35     37     39
 S 3 1.00
     Exponent=  1.3010701000D+01 Coefficients=  1.9682158000D-02
     Exponent=  1.9622572000D+00 Coefficients=  1.3796524000D-01
     Exponent=  4.4453796000D-01 Coefficients=  4.7831935000D-01
 S 1 1.00
     Exponent=  1.2194962000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.1704099050D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6      8     10     12     13     15     17     20     23     26
 Centers:      29     31     33     34     36     38
 S 5 1.00
     Exponent=  1.2384016938D+03 Coefficients=  5.4568832082D-03
     Exponent=  1.8629004992D+02 Coefficients=  4.0638409211D-02
     Exponent=  4.2251176346D+01 Coefficients=  1.8025593888D-01
     Exponent=  1.1676557932D+01 Coefficients=  4.6315121755D-01
     Exponent=  3.5930506482D+00 Coefficients=  4.4087173314D-01
 S 1 1.00
     Exponent=  4.0245147363D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3090182668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.7053540256D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  9.4680970621D+00 Coefficients=  3.8387871728D-02
     Exponent=  2.0103545142D+00 Coefficients=  2.1117025112D-01
     Exponent=  5.4771004707D-01 Coefficients=  5.1328172114D-01
 P 1 1.00
     Exponent=  1.5268613795D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1713185140D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       2      3      4      5
 S 5 1.00
     Exponent=  1.7128415853D+03 Coefficients= -5.3934125305D-03
     Exponent=  2.5764812677D+02 Coefficients= -4.0221581118D-02
     Exponent=  5.8458245853D+01 Coefficients= -1.7931144990D-01
     Exponent=  1.6198367905D+01 Coefficients= -4.6376317823D-01
     Exponent=  5.0052600809D+00 Coefficients= -4.4171422662D-01
 S 1 1.00
     Exponent=  5.8731856571D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.8764592253D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  9.6171241529D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.3571470233D+01 Coefficients= -4.0072398852D-02
     Exponent=  2.9257372874D+00 Coefficients= -2.1807045028D-01
     Exponent=  7.9927750754D-01 Coefficients= -5.1294466049D-01
 P 1 1.00
     Exponent=  2.1954348034D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.6697708112D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1
 S 6 1.00
     Exponent=  7.1074803211D+04 Coefficients=  1.4260386729D-03
     Exponent=  1.0672020941D+04 Coefficients=  1.0928236994D-02
     Exponent=  2.4281389007D+03 Coefficients=  5.4212626938D-02
     Exponent=  6.8553595148D+02 Coefficients=  1.8874768902D-01
     Exponent=  2.2310072863D+02 Coefficients=  3.8324616985D-01
     Exponent=  7.6842014042D+01 Coefficients=  2.9550637144D-01
 S 3 1.00
     Exponent=  1.4871122016D+02 Coefficients= -1.1014443059D-01
     Exponent=  1.7459154987D+01 Coefficients=  6.4521426988D-01
     Exponent=  7.1625280665D+00 Coefficients=  4.4797838103D-01
 S 3 1.00
     Exponent=  1.2556137125D+01 Coefficients= -2.2645403224D-01
     Exponent=  2.0735740488D+00 Coefficients=  7.2320959286D-01
     Exponent=  8.5382640602D-01 Coefficients=  4.4868026476D-01
 S 1 1.00
     Exponent=  1.0536766271D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  3.8134087688D-02 Coefficients=  1.0000000000D+00
 P 5 1.00
     Exponent=  9.1673608662D+02 Coefficients=  9.3439635610D-03
     Exponent=  2.1606139913D+02 Coefficients=  6.9737374902D-02
     Exponent=  6.8383914817D+01 Coefficients=  2.7073495012D-01
     Exponent=  2.4593843952D+01 Coefficients=  5.3078301549D-01
     Exponent=  9.1392960204D+00 Coefficients=  3.4410229438D-01
 P 3 1.00
     Exponent=  4.7193371746D+00 Coefficients=  3.4076082016D-01
     Exponent=  1.8161849234D+00 Coefficients=  5.6580169611D-01
     Exponent=  6.7840750720D-01 Coefficients=  2.3616717361D-01
 P 1 1.00
     Exponent=  1.4658800000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  3.8905548722D-02 Coefficients=  1.0000000000D+00
 D 4 1.00
     Exponent=  4.7093832108D+01 Coefficients=  2.8982316948D-02
     Exponent=  1.3146463975D+01 Coefficients=  1.5494995950D-01
     Exponent=  4.4170548925D+00 Coefficients=  3.7633115111D-01
     Exponent=  1.4771565078D+00 Coefficients=  4.7365096014D-01
 D 1 1.00
     Exponent=  4.3735921792D-01 Coefficients=  3.1247837833D-01
 F 1 1.00
     Exponent=  2.1740000000D+00 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   313 symmetry adapted cartesian basis functions of A   symmetry.
 There are   310 symmetry adapted cartesian basis functions of B   symmetry.
 There are   290 symmetry adapted basis functions of A   symmetry.
 There are   288 symmetry adapted basis functions of B   symmetry.
   578 basis functions,   904 primitive gaussians,   623 cartesian basis functions
    85 alpha electrons       85 beta electrons
       nuclear repulsion energy      2160.8498980136 Hartrees.
 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 HFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.222036 cShort=  0.000000 cLong=  0.777964
 DFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 NAtoms=   39 NActive=   39 NUniq=   20 SFac= 3.80D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D2 Dispersion energy=       -0.0343808614 Hartrees.
 Nuclear repulsion after empirical dispersion term =     2160.8155171521 Hartrees.
 Leave Link  301 at Mon Sep  6 11:32:17 2021, MaxMem=  8589934592 cpu:               7.0 elap:               0.9
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   578 RedAO= T EigKep=  1.75D-05  NBF=   290   288
 NBsUse=   578 1.00D-06 EigRej= -1.00D+00 NBFU=   290   288
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   617   617   617   617   617 MxSgAt=    39 MxSgA2=    39.
 Leave Link  302 at Mon Sep  6 11:32:18 2021, MaxMem=  8589934592 cpu:               9.3 elap:               1.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Mon Sep  6 11:32:19 2021, MaxMem=  8589934592 cpu:               1.4 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "NiComplex_wB97XD_def2SVPDr.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    1.000000    0.000000   -0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A)
                 (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A)
                 (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
                 (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A)
                 (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
                 (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B)
                 (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A)
                 (B)
       Virtual   (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A)
                 (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
                 (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A)
                 (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A)
                 (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A)
                 (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A)
                 (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B)
                 (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A)
                 (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
                 (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A)
                 (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A)
                 (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B)
                 (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B)
                 (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A)
                 (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A)
                 (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A)
                 (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A)
                 (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A)
                 (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
                 (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B)
                 (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B)
                 (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B)
                 (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B)
                 (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A)
                 (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A)
                 (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A)
                 (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B)
                 (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B)
                 (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B)
                 (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A)
                 (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B)
                 (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B)
                 (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A)
                 (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A)
                 (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A)
                 (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B)
                 (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A)
                 (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B)
                 (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B)
                 (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A)
                 (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (B)
                 (B)
 The electronic state of the initial guess is 1-A.
 Leave Link  401 at Mon Sep  6 11:32:22 2021, MaxMem=  8589934592 cpu:              18.8 elap:               2.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  8589934592 LenX=  8589145964 LenY=  8588757212
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 E= -2346.95619886039    
 DIIS: error= 4.83D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2346.95619886039     IErMin= 1 ErrMin= 4.83D-03
 ErrMax= 4.83D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-02 BMatP= 2.31D-02
 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.83D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.276 Goal=   None    Shift=    0.000
 GapD=    0.276 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=5.92D-03 MaxDP=4.08D-01              OVMax= 2.32D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.54D-03    CP:  1.11D+00
 E= -2346.97050772295     Delta-E=       -0.014308862564 Rises=F Damp=F
 DIIS: error= 6.78D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2346.97050772295     IErMin= 1 ErrMin= 4.83D-03
 ErrMax= 6.78D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-03 BMatP= 2.31D-02
 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.78D-02
 Coeff-Com:  0.278D+00 0.722D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.259D+00 0.741D+00
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.36D-03 MaxDP=6.46D-02 DE=-1.43D-02 OVMax= 3.99D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.33D-03    CP:  1.10D+00  9.46D-01
 E= -2346.96353261929     Delta-E=        0.006975103664 Rises=F Damp=F
 DIIS: error= 9.15D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2346.97050772295     IErMin= 1 ErrMin= 4.83D-03
 ErrMax= 9.15D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-02 BMatP= 7.73D-03
 IDIUse=3 WtCom= 9.46D-02 WtEn= 9.05D-01
 Coeff-Com: -0.399D-01 0.655D+00 0.385D+00
 Coeff-En:   0.000D+00 0.665D+00 0.335D+00
 Coeff:     -0.377D-02 0.664D+00 0.340D+00
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.01D-03 MaxDP=4.17D-02 DE= 6.98D-03 OVMax= 1.81D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.58D-04    CP:  1.12D+00  1.05D+00  4.26D-01
 E= -2346.97514584697     Delta-E=       -0.011613227687 Rises=F Damp=F
 DIIS: error= 9.79D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2346.97514584697     IErMin= 4 ErrMin= 9.79D-04
 ErrMax= 9.79D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-04 BMatP= 7.73D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.79D-03
 Coeff-Com: -0.281D-01 0.223D+00 0.472D-01 0.758D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.278D-01 0.221D+00 0.467D-01 0.760D+00
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.86D-04 MaxDP=8.39D-03 DE=-1.16D-02 OVMax= 3.64D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.44D-05    CP:  1.12D+00  1.07D+00  3.44D-01  1.22D+00
 E= -2346.97538382403     Delta-E=       -0.000237977053 Rises=F Damp=F
 DIIS: error= 1.68D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2346.97538382403     IErMin= 5 ErrMin= 1.68D-04
 ErrMax= 1.68D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-05 BMatP= 3.73D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03
 Coeff-Com: -0.487D-02-0.179D-01-0.542D-01 0.371D+00 0.706D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.486D-02-0.178D-01-0.541D-01 0.370D+00 0.706D+00
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=3.82D-05 MaxDP=2.20D-03 DE=-2.38D-04 OVMax= 2.06D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.92D-05    CP:  1.12D+00  1.07D+00  3.34D-01  1.28D+00  8.61D-01
 E= -2346.97541676441     Delta-E=       -0.000032940380 Rises=F Damp=F
 DIIS: error= 6.26D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2346.97541676441     IErMin= 6 ErrMin= 6.26D-05
 ErrMax= 6.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-06 BMatP= 2.73D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.245D-02-0.452D-01-0.303D-01 0.326D-01 0.328D+00 0.712D+00
 Coeff:      0.245D-02-0.452D-01-0.303D-01 0.326D-01 0.328D+00 0.712D+00
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.38D-05 MaxDP=5.62D-04 DE=-3.29D-05 OVMax= 7.84D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.90D-06    CP:  1.12D+00  1.07D+00  3.31D-01  1.31D+00  9.24D-01
                    CP:  9.54D-01
 E= -2346.97542321503     Delta-E=       -0.000006450620 Rises=F Damp=F
 DIIS: error= 2.66D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2346.97542321503     IErMin= 7 ErrMin= 2.66D-05
 ErrMax= 2.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 4.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.153D-02-0.149D-01-0.556D-02-0.284D-01 0.356D-01 0.199D+00
 Coeff-Com:  0.813D+00
 Coeff:      0.153D-02-0.149D-01-0.556D-02-0.284D-01 0.356D-01 0.199D+00
 Coeff:      0.813D+00
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=5.64D-06 MaxDP=3.18D-04 DE=-6.45D-06 OVMax= 4.02D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.41D-06    CP:  1.12D+00  1.07D+00  3.30D-01  1.32D+00  9.32D-01
                    CP:  1.03D+00  1.07D+00
 E= -2346.97542401482     Delta-E=       -0.000000799792 Rises=F Damp=F
 DIIS: error= 1.05D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2346.97542401482     IErMin= 8 ErrMin= 1.05D-05
 ErrMax= 1.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 3.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.352D-03 0.631D-03 0.230D-02-0.182D-01-0.459D-01-0.535D-01
 Coeff-Com:  0.385D+00 0.730D+00
 Coeff:      0.352D-03 0.631D-03 0.230D-02-0.182D-01-0.459D-01-0.535D-01
 Coeff:      0.385D+00 0.730D+00
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.39D-06 MaxDP=1.05D-04 DE=-8.00D-07 OVMax= 2.32D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.02D-06    CP:  1.12D+00  1.07D+00  3.29D-01  1.32D+00  9.35D-01
                    CP:  1.05D+00  1.15D+00  1.08D+00
 E= -2346.97542423760     Delta-E=       -0.000000222780 Rises=F Damp=F
 DIIS: error= 4.07D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2346.97542423760     IErMin= 9 ErrMin= 4.07D-06
 ErrMax= 4.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-08 BMatP= 1.14D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.188D-03 0.348D-02 0.197D-02 0.428D-03-0.272D-01-0.694D-01
 Coeff-Com: -0.412D-01 0.314D+00 0.818D+00
 Coeff:     -0.188D-03 0.348D-02 0.197D-02 0.428D-03-0.272D-01-0.694D-01
 Coeff:     -0.412D-01 0.314D+00 0.818D+00
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.22D-06 MaxDP=4.55D-05 DE=-2.23D-07 OVMax= 1.01D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.43D-07    CP:  1.12D+00  1.07D+00  3.29D-01  1.31D+00  9.35D-01
                    CP:  1.05D+00  1.19D+00  1.23D+00  9.66D-01
 E= -2346.97542427782     Delta-E=       -0.000000040225 Rises=F Damp=F
 DIIS: error= 1.25D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2346.97542427782     IErMin=10 ErrMin= 1.25D-06
 ErrMax= 1.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 1.87D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.856D-04 0.100D-02 0.402D-03 0.191D-02-0.462D-02-0.154D-01
 Coeff-Com: -0.437D-01 0.494D-01 0.244D+00 0.767D+00
 Coeff:     -0.856D-04 0.100D-02 0.402D-03 0.191D-02-0.462D-02-0.154D-01
 Coeff:     -0.437D-01 0.494D-01 0.244D+00 0.767D+00
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=3.96D-07 MaxDP=1.85D-05 DE=-4.02D-08 OVMax= 3.30D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.98D-07    CP:  1.12D+00  1.07D+00  3.29D-01  1.31D+00  9.34D-01
                    CP:  1.05D+00  1.18D+00  1.24D+00  9.78D-01  1.10D+00
 E= -2346.97542428207     Delta-E=       -0.000000004242 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2346.97542428207     IErMin=11 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-10 BMatP= 1.43D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-04-0.609D-03-0.374D-03 0.401D-03 0.556D-02 0.140D-01
 Coeff-Com: -0.409D-02-0.597D-01-0.151D+00 0.213D+00 0.983D+00
 Coeff:      0.229D-04-0.609D-03-0.374D-03 0.401D-03 0.556D-02 0.140D-01
 Coeff:     -0.409D-02-0.597D-01-0.151D+00 0.213D+00 0.983D+00
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.82D-07 MaxDP=1.61D-05 DE=-4.24D-09 OVMax= 2.47D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.69D-07    CP:  1.12D+00  1.07D+00  3.29D-01  1.31D+00  9.34D-01
                    CP:  1.05D+00  1.18D+00  1.26D+00  9.94D-01  1.26D+00
                    CP:  1.14D+00
 E= -2346.97542428369     Delta-E=       -0.000000001628 Rises=F Damp=F
 DIIS: error= 5.64D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2346.97542428369     IErMin=12 ErrMin= 5.64D-07
 ErrMax= 5.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-11 BMatP= 4.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.188D-04-0.310D-03-0.155D-03-0.206D-03 0.212D-02 0.621D-02
 Coeff-Com:  0.523D-02-0.214D-01-0.817D-01-0.600D-01 0.259D+00 0.892D+00
 Coeff:      0.188D-04-0.310D-03-0.155D-03-0.206D-03 0.212D-02 0.621D-02
 Coeff:      0.523D-02-0.214D-01-0.817D-01-0.600D-01 0.259D+00 0.892D+00
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=8.72D-08 MaxDP=9.79D-06 DE=-1.63D-09 OVMax= 1.41D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.25D-08    CP:  1.12D+00  1.07D+00  3.29D-01  1.31D+00  9.34D-01
                    CP:  1.05D+00  1.18D+00  1.26D+00  9.95D-01  1.29D+00
                    CP:  1.24D+00  1.23D+00
 E= -2346.97542428413     Delta-E=       -0.000000000438 Rises=F Damp=F
 DIIS: error= 3.83D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2346.97542428413     IErMin=13 ErrMin= 3.83D-07
 ErrMax= 3.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-11 BMatP= 8.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-05 0.106D-03 0.780D-04-0.238D-03-0.131D-02-0.258D-02
 Coeff-Com:  0.251D-02 0.133D-01 0.203D-01-0.945D-01-0.271D+00 0.349D+00
 Coeff-Com:  0.984D+00
 Coeff:     -0.161D-05 0.106D-03 0.780D-04-0.238D-03-0.131D-02-0.258D-02
 Coeff:      0.251D-02 0.133D-01 0.203D-01-0.945D-01-0.271D+00 0.349D+00
 Coeff:      0.984D+00
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=6.90D-08 MaxDP=9.15D-06 DE=-4.38D-10 OVMax= 1.15D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.45D-08    CP:  1.12D+00  1.07D+00  3.29D-01  1.31D+00  9.34D-01
                    CP:  1.05D+00  1.18D+00  1.26D+00  9.93D-01  1.31D+00
                    CP:  1.30D+00  1.50D+00  1.21D+00
 E= -2346.97542428474     Delta-E=       -0.000000000613 Rises=F Damp=F
 DIIS: error= 2.13D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2346.97542428474     IErMin=14 ErrMin= 2.13D-07
 ErrMax= 2.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-12 BMatP= 3.50D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.493D-05 0.897D-04 0.396D-04 0.598D-04-0.655D-03-0.168D-02
 Coeff-Com: -0.112D-02 0.689D-02 0.220D-01 0.132D-01-0.813D-01-0.213D+00
 Coeff-Com:  0.655D-01 0.119D+01
 Coeff:     -0.493D-05 0.897D-04 0.396D-04 0.598D-04-0.655D-03-0.168D-02
 Coeff:     -0.112D-02 0.689D-02 0.220D-01 0.132D-01-0.813D-01-0.213D+00
 Coeff:      0.655D-01 0.119D+01
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=3.28D-08 MaxDP=5.53D-06 DE=-6.13D-10 OVMax= 6.92D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.79D-08    CP:  1.12D+00  1.07D+00  3.29D-01  1.31D+00  9.34D-01
                    CP:  1.05D+00  1.18D+00  1.26D+00  9.94D-01  1.31D+00
                    CP:  1.30D+00  1.56D+00  1.45D+00  1.47D+00
 E= -2346.97542428464     Delta-E=        0.000000000100 Rises=F Damp=F
 DIIS: error= 9.42D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2346.97542428474     IErMin=15 ErrMin= 9.42D-08
 ErrMax= 9.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 6.70D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.975D-06-0.327D-05-0.112D-04 0.837D-04 0.181D-03 0.224D-03
 Coeff-Com: -0.842D-03-0.195D-02 0.136D-02 0.293D-01 0.542D-01-0.182D+00
 Coeff-Com: -0.237D+00 0.366D+00 0.970D+00
 Coeff:     -0.975D-06-0.327D-05-0.112D-04 0.837D-04 0.181D-03 0.224D-03
 Coeff:     -0.842D-03-0.195D-02 0.136D-02 0.293D-01 0.542D-01-0.182D+00
 Coeff:     -0.237D+00 0.366D+00 0.970D+00
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.70D-08 MaxDP=2.80D-06 DE= 1.00D-10 OVMax= 3.49D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.68D-09    CP:  1.12D+00  1.07D+00  3.29D-01  1.31D+00  9.34D-01
                    CP:  1.05D+00  1.18D+00  1.26D+00  9.95D-01  1.31D+00
                    CP:  1.30D+00  1.56D+00  1.54D+00  1.73D+00  1.27D+00
 E= -2346.97542428455     Delta-E=        0.000000000096 Rises=F Damp=F
 DIIS: error= 3.51D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2346.97542428474     IErMin=16 ErrMin= 3.51D-08
 ErrMax= 3.51D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-13 BMatP= 1.84D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-05-0.261D-04-0.132D-04 0.165D-05 0.240D-03 0.507D-03
 Coeff-Com:  0.215D-03-0.262D-02-0.533D-02 0.286D-02 0.389D-01 0.359D-02
 Coeff-Com: -0.646D-01-0.221D+00 0.238D+00 0.101D+01
 Coeff:      0.116D-05-0.261D-04-0.132D-04 0.165D-05 0.240D-03 0.507D-03
 Coeff:      0.215D-03-0.262D-02-0.533D-02 0.286D-02 0.389D-01 0.359D-02
 Coeff:     -0.646D-01-0.221D+00 0.238D+00 0.101D+01
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=8.60D-09 MaxDP=1.07D-06 DE= 9.64D-11 OVMax= 1.31D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.83D-09    CP:  1.12D+00  1.07D+00  3.29D-01  1.31D+00  9.34D-01
                    CP:  1.05D+00  1.18D+00  1.26D+00  9.95D-01  1.31D+00
                    CP:  1.30D+00  1.54D+00  1.55D+00  1.80D+00  1.49D+00
                    CP:  1.35D+00
 E= -2346.97542428431     Delta-E=        0.000000000236 Rises=F Damp=F
 DIIS: error= 9.32D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=14 EnMin= -2346.97542428474     IErMin=17 ErrMin= 9.32D-09
 ErrMax= 9.32D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-14 BMatP= 3.84D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.232D-06-0.191D-05 0.118D-05-0.142D-04-0.858D-05-0.185D-04
 Coeff-Com:  0.123D-03-0.274D-04-0.362D-03-0.447D-02-0.478D-02 0.243D-01
 Coeff-Com:  0.342D-01-0.574D-01-0.130D+00-0.316D-02 0.114D+01
 Coeff:      0.232D-06-0.191D-05 0.118D-05-0.142D-04-0.858D-05-0.185D-04
 Coeff:      0.123D-03-0.274D-04-0.362D-03-0.447D-02-0.478D-02 0.243D-01
 Coeff:      0.342D-01-0.574D-01-0.130D+00-0.316D-02 0.114D+01
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.91D-09 MaxDP=2.59D-07 DE= 2.36D-10 OVMax= 3.95D-07

 SCF Done:  E(RwB97XD) =  -2346.97542428     A.U. after   17 cycles
            NFock= 17  Conv=0.29D-08     -V/T= 2.0054
 KE= 2.334417165323D+03 PE=-9.865875989319D+03 EE= 3.023667882559D+03
 Leave Link  502 at Mon Sep  6 11:47:19 2021, MaxMem=  8589934592 cpu:            7172.0 elap:             897.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   578
 NBasis=   578 NAE=    85 NBE=    85 NFC=     0 NFV=     0
 NROrb=    578 NOA=    85 NOB=    85 NVA=   493 NVB=   493

 **** Warning!!: The largest alpha MO coefficient is  0.29681474D+02

 Leave Link  801 at Mon Sep  6 11:47:20 2021, MaxMem=  8589934592 cpu:               0.7 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
        11924 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    8589934592 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.085645
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          39
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 6.98D-13 8.33D-09 XBig12= 1.00D+00 4.57D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 6.98D-13 8.33D-09 XBig12= 3.41D-01 1.07D-01.
     11 vectors produced by pass  2 Test12= 6.98D-13 8.33D-09 XBig12= 2.41D-01 1.53D-01.
     11 vectors produced by pass  3 Test12= 6.98D-13 8.33D-09 XBig12= 1.64D-01 8.07D-02.
     11 vectors produced by pass  4 Test12= 6.98D-13 8.33D-09 XBig12= 3.29D-02 3.62D-02.
     11 vectors produced by pass  5 Test12= 6.98D-13 8.33D-09 XBig12= 4.82D-03 1.28D-02.
     11 vectors produced by pass  6 Test12= 6.98D-13 8.33D-09 XBig12= 6.26D-04 5.86D-03.
     11 vectors produced by pass  7 Test12= 6.98D-13 8.33D-09 XBig12= 5.89D-05 2.50D-03.
     11 vectors produced by pass  8 Test12= 6.98D-13 8.33D-09 XBig12= 3.64D-06 3.20D-04.
     11 vectors produced by pass  9 Test12= 6.98D-13 8.33D-09 XBig12= 1.93D-07 9.07D-05.
     11 vectors produced by pass 10 Test12= 6.98D-13 8.33D-09 XBig12= 1.26D-08 2.72D-05.
     11 vectors produced by pass 11 Test12= 6.98D-13 8.33D-09 XBig12= 7.49D-10 5.39D-06.
     11 vectors produced by pass 12 Test12= 6.98D-13 8.33D-09 XBig12= 3.95D-11 1.54D-06.
     10 vectors produced by pass 13 Test12= 6.98D-13 8.33D-09 XBig12= 2.27D-12 2.37D-07.
      4 vectors produced by pass 14 Test12= 6.98D-13 8.33D-09 XBig12= 4.99D-13 9.35D-08.
      2 vectors produced by pass 15 Test12= 6.98D-13 8.33D-09 XBig12= 1.56D-13 2.59D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-14
 Solved reduced A of dimension   159 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.085645:
                1             2             3 
      1  0.142436D+03
      2 -0.108180D+02  0.318233D+03
      3  0.000000D+00  0.000000D+00  0.374077D+03
 Isotropic polarizability for W=    0.085645      278.25 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.085645:
                 1             2             3 
      1   0.000000D+00  0.000000D+00 -0.232168D+03
      2   0.000000D+00  0.000000D+00  0.255412D+03
      3   0.000000D+00  0.000000D+00 -0.232448D+02
      4   0.000000D+00  0.000000D+00 -0.657712D+02
      5  -0.827349D+02 -0.460337D+02  0.000000D+00
      6  -0.867663D+02  0.586433D+03  0.000000D+00
 Dipole-magnetic dipole polarizability for W=    0.085645:
                 1             2             3 
      1   0.500477D+02 -0.238245D+03  0.000000D+00
      2   0.479460D+02 -0.792862D+02  0.000000D+00
      3   0.000000D+00  0.000000D+00  0.297500D+02
 DQ contribution to OR G for W=    0.085645:
                 1             2             3 
      1   0.197375D+02  0.331020D+03  0.000000D+00
      2  -0.149433D+03  0.209950D+02  0.000000D+00
      3   0.000000D+00  0.000000D+00 -0.407325D+02
 Optical Rotation G' tensor for W=    0.085645:
                 1             2             3 
      1  -0.198337D+02  0.702733D+02  0.000000D+00
      2   0.702733D+02  0.451476D+02  0.000000D+00
      3   0.000000D+00  0.000000D+00 -0.248024D+02
 OR G Eigenvalues:   -64.7638   -24.8024    90.0777  Iso=    -0.1705
 Eigenvectors:
   (1)   0.842515  -0.538673   0.000000
   (2)  -0.000000   0.000000   1.000000
   (3)   0.538673   0.842515   0.000000
 w=    0.085645 a.u., Optical Rotation Beta=     -0.1705 au.
 Molar Mass =    325.0550 grams/mole, [Alpha] ( 5320.0 A) =      -24.88 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=  167331 ScalPx= 5.41D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=  167331 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 9.33D+02
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.16D-13 2.78D-09 XBig12= 1.00D+00 5.24D-01.
     30 vectors produced by pass  1 Test12= 1.16D-13 2.78D-09 XBig12= 2.67D-01 2.09D-01.
     30 vectors produced by pass  2 Test12= 1.16D-13 2.78D-09 XBig12= 1.01D-02 2.94D-02.
     30 vectors produced by pass  3 Test12= 1.16D-13 2.78D-09 XBig12= 5.03D-04 5.68D-03.
     30 vectors produced by pass  4 Test12= 1.16D-13 2.78D-09 XBig12= 3.18D-05 9.88D-04.
     30 vectors produced by pass  5 Test12= 1.16D-13 2.78D-09 XBig12= 6.27D-07 1.26D-04.
     30 vectors produced by pass  6 Test12= 1.16D-13 2.78D-09 XBig12= 1.49D-08 2.04D-05.
     30 vectors produced by pass  7 Test12= 1.16D-13 2.78D-09 XBig12= 4.06D-10 2.37D-06.
     30 vectors produced by pass  8 Test12= 1.16D-13 2.78D-09 XBig12= 6.09D-12 2.68D-07.
     30 vectors produced by pass  9 Test12= 1.16D-13 2.78D-09 XBig12= 7.32D-13 1.07D-07.
      3 vectors produced by pass 10 Test12= 1.16D-13 2.78D-09 XBig12= 9.20D-14 2.13D-08.
      1 vectors produced by pass 11 Test12= 1.16D-13 2.78D-09 XBig12= 4.57D-15 4.96D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.55D-15
 Solved reduced A of dimension   304 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=  167331 ScalPx= 3.36D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=  167331 ScalPx= 3.36D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=  167331 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 2.94D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) frequency  1    0.085645:
                 1             2             3 
      1   0.142436D+03 -0.108180D+02  0.000000D+00
      2  -0.108180D+02  0.318233D+03  0.000000D+00
      3   0.000000D+00  0.000000D+00  0.374077D+03
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.085645:
                 1             2             3 
      1   0.500477D+02 -0.238245D+03  0.000000D+00
      2   0.479460D+02 -0.792862D+02  0.000000D+00
      3   0.000000D+00  0.000000D+00  0.297500D+02
 Property number 4 -- D-Q polarizability frequency  1    0.085645:
                 1             2             3 
      1   0.000000D+00  0.000000D+00 -0.232168D+03
      2   0.000000D+00  0.000000D+00  0.255412D+03
      3   0.000000D+00  0.000000D+00 -0.232448D+02
      4   0.000000D+00  0.000000D+00 -0.657712D+02
      5  -0.827349D+02 -0.460337D+02  0.000000D+00
      6  -0.867663D+02  0.586433D+03  0.000000D+00
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=   117 ND12= 1 LenFil=    4215:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.000000D+00  0.000000D+00 -0.184517D+01  0.000000D+00  0.000000D+00
      2   0.000000D+00  0.000000D+00  0.318993D+01  0.000000D+00  0.000000D+00
      3  -0.184517D+01  0.318993D+01  0.000000D+00  0.347687D+00  0.141918D+01
                 6             7             8             9            10 
      1   0.347687D+00  0.279937D+00  0.163512D+01  0.000000D+00  0.323791D+00
      2   0.141918D+01  0.163512D+01  0.266583D+02  0.000000D+00 -0.988963D+00
      3   0.000000D+00  0.000000D+00  0.000000D+00 -0.921088D+01  0.411448D+00
                11            12            13            14            15 
      1  -0.988963D+00  0.411448D+00  0.335364D-01  0.473825D+00  0.106737D+01
      2   0.687642D+01  0.274214D+00  0.473825D+00  0.941983D+01 -0.100341D+01
      3   0.274214D+00 -0.452899D+01  0.106737D+01 -0.100341D+01 -0.119057D+02
                16            17            18            19            20 
      1  -0.698744D+00  0.178774D+01 -0.115977D+01  0.482113D+00 -0.390224D+01
      2   0.178774D+01 -0.259287D+02 -0.451740D+01 -0.390224D+01 -0.393503D+01
      3  -0.115977D+01 -0.451740D+01  0.189999D+02 -0.257259D+01  0.757377D+00
                21            22            23            24            25 
      1  -0.257259D+01 -0.169865D+01  0.596575D+01  0.707258D+01 -0.121661D+01
      2   0.757377D+00  0.596575D+01 -0.278773D+02 -0.477207D+02  0.141050D+01
      3   0.321073D+01  0.707258D+01 -0.477207D+02 -0.655881D+02  0.357811D+01
                26            27            28            29            30 
      1   0.141050D+01  0.357811D+01 -0.482113D+00  0.390224D+01 -0.257259D+01
      2  -0.259692D+02 -0.826134D+01  0.390224D+01  0.393503D+01  0.757377D+00
      3  -0.826134D+01 -0.274127D+02 -0.257259D+01  0.757377D+00 -0.321073D+01
                31            32            33            34            35 
      1   0.169865D+01 -0.596575D+01  0.707258D+01 -0.121661D+01  0.141050D+01
      2  -0.596575D+01  0.278773D+02 -0.477207D+02  0.141050D+01 -0.259692D+02
      3   0.707258D+01 -0.477207D+02  0.655881D+02 -0.357811D+01  0.826134D+01
                36            37            38            39            40 
      1  -0.357811D+01 -0.323791D+00  0.988963D+00  0.411448D+00 -0.335364D-01
      2   0.826134D+01  0.988963D+00 -0.687642D+01  0.274214D+00 -0.473825D+00
      3  -0.274127D+02  0.411448D+00  0.274214D+00  0.452899D+01  0.106737D+01
                41            42            43            44            45 
      1  -0.473825D+00  0.106737D+01 -0.698744D+00  0.178774D+01  0.115977D+01
      2  -0.941983D+01 -0.100341D+01  0.178774D+01 -0.259287D+02  0.451740D+01
      3  -0.100341D+01  0.119057D+02  0.115977D+01  0.451740D+01  0.189999D+02
                46            47            48            49            50 
      1  -0.113266D+01  0.134236D+01  0.747575D+01 -0.227421D+01 -0.115891D+01
      2   0.134236D+01 -0.489020D+01 -0.857005D+00 -0.115891D+01  0.231204D+02
      3   0.747575D+01 -0.857005D+00  0.341853D+01  0.231921D+01  0.141903D+01
                51            52            53            54            55 
      1   0.231921D+01  0.113596D+01 -0.118625D+01  0.968464D+00  0.157847D+00
      2   0.141903D+01 -0.118625D+01  0.261733D+02  0.195041D+01 -0.334961D+00
      3  -0.303616D+02  0.968464D+00  0.195041D+01 -0.630364D+01 -0.781623D+00
                56            57            58            59            60 
      1  -0.334961D+00 -0.781623D+00 -0.306801D+00 -0.135727D+00  0.175857D+00
      2   0.477711D-01  0.615872D-01 -0.135727D+00 -0.101794D+01  0.144084D+01
      3   0.615872D-01 -0.910025D+00  0.175857D+00  0.144084D+01 -0.235793D+01
                61            62            63            64            65 
      1   0.676272D+00  0.292694D-01 -0.454176D+00 -0.133704D+01  0.411041D+01
      2   0.292694D-01  0.165609D+01 -0.100091D+01  0.411041D+01 -0.227211D-01
      3  -0.454176D+00 -0.100091D+01  0.731438D+01  0.613475D+01  0.133074D+00
                66            67            68            69            70 
      1   0.613475D+01  0.131841D+01  0.500076D+00 -0.235300D+01  0.270006D+01
      2   0.133074D+00  0.500076D+00 -0.162279D+02  0.799980D+01 -0.495166D+00
      3   0.887333D-01 -0.235300D+01  0.799980D+01  0.348008D+02  0.152389D+01
                71            72            73            74            75 
      1  -0.495166D+00  0.152389D+01  0.156537D-01 -0.141986D+00 -0.397792D+00
      2   0.190277D+02  0.643429D+00 -0.141986D+00 -0.223217D+00 -0.574724D+00
      3   0.643429D+00 -0.128328D+02 -0.397792D+00 -0.574724D+00 -0.995358D+00
                76            77            78            79            80 
      1   0.437863D+00 -0.463594D+00 -0.449242D+00  0.776037D+00 -0.608741D+00
      2  -0.463594D+00  0.506135D+01  0.453100D+01 -0.608741D+00  0.547380D+01
      3  -0.449242D+00  0.453100D+01  0.449335D+01 -0.969924D+00  0.695200D+01
                81            82            83            84            85 
      1  -0.969924D+00 -0.104171D+01  0.822174D+01  0.255856D+01  0.287589D+01
      2   0.695200D+01  0.822174D+01  0.170769D+00 -0.946929D+00 -0.105662D+01
      3   0.113933D+02  0.255856D+01 -0.946929D+00 -0.261022D+01 -0.188803D+01
                86            87            88            89            90 
      1  -0.105662D+01 -0.188803D+01 -0.124149D+01 -0.455537D+00 -0.297587D+01
      2   0.149052D+02  0.149052D+02 -0.455537D+00 -0.435055D+01  0.170241D+02
      3   0.149052D+02  0.218822D+02 -0.297587D+01  0.170241D+02  0.316569D+02
                91            92            93            94            95 
      1   0.859730D-01 -0.648368D+00 -0.471024D+00  0.798141D+00 -0.672345D+00
      2  -0.648368D+00 -0.839430D+00 -0.182175D+00 -0.672345D+00  0.154086D+02
      3  -0.471024D+00 -0.182175D+00  0.101070D+00  0.721212D-01  0.193978D+00
                96            97            98            99           100 
      1   0.721212D-01 -0.192647D+00  0.208007D-01 -0.141837D+00  0.469083D+00
      2   0.193978D+00  0.208007D-01 -0.327061D+01  0.134625D+01  0.508096D-01
      3  -0.824024D+00 -0.141837D+00  0.134625D+01  0.762087D+00 -0.224925D+01
               101           102           103           104           105 
      1   0.508096D-01 -0.224925D+01 -0.136006D+01  0.195517D+01  0.161763D+01
      2  -0.113018D+01  0.246258D+01  0.195517D+01 -0.154539D+02 -0.209378D+02
      3   0.246258D+01  0.532203D+01  0.161763D+01 -0.209378D+02 -0.124249D+02
               106           107           108           109           110 
      1  -0.567840D+00  0.209363D+01  0.283841D+01  0.321633D+00  0.230845D+01
      2   0.209363D+01 -0.191166D+02 -0.210224D+02  0.230845D+01 -0.102350D+00
      3   0.283841D+01 -0.210224D+02 -0.308807D+02 -0.325143D+01 -0.324597D+00
               111           112           113           114           115 
      1  -0.325143D+01  0.149333D+01 -0.487431D+01 -0.595889D+01 -0.779006D+00
      2  -0.324597D+00 -0.487431D+01  0.394008D+02  0.451656D+02 -0.922753D+00
      3   0.341890D+00 -0.595889D+01  0.451656D+02  0.651195D+02 -0.908986D+00
               116           117           118           119           120 
      1  -0.922753D+00 -0.908986D+00  0.120369D+00  0.727420D+00 -0.878424D-01
      2   0.111995D+02  0.107214D+02  0.727420D+00  0.249779D+01 -0.592260D+00
      3   0.107214D+02  0.123178D+02 -0.878424D-01 -0.592260D+00 -0.252129D+01
               121           122           123           124           125 
      1   0.723841D+00  0.396763D+00 -0.668076D-01 -0.373210D+00 -0.329661D+00
      2   0.396763D+00  0.646159D+01 -0.496659D+01 -0.329661D+00 -0.179235D+01
      3  -0.668076D-01 -0.496659D+01  0.364160D+01 -0.114340D+00  0.502729D+01
               126           127           128           129           130 
      1  -0.114340D+00 -0.727719D+01  0.344006D+01  0.433789D+01  0.173176D+01
      2   0.502729D+01  0.344006D+01  0.864762D+00 -0.782780D+01 -0.618506D+00
      3  -0.166862D+01  0.433789D+01 -0.782780D+01 -0.112720D+02 -0.209455D+01
               131           132           133           134           135 
      1  -0.618506D+00 -0.209455D+01  0.131496D+01 -0.249375D+01 -0.343277D+01
      2   0.109364D+02  0.451935D+01 -0.249375D+01  0.674540D+01  0.721760D+01
      3   0.451935D+01  0.436604D+01 -0.343277D+01  0.721760D+01  0.231952D+02
               136           137           138           139           140 
      1   0.724471D+01 -0.195687D+01 -0.522305D+01 -0.788878D+00  0.107316D+01
      2  -0.195687D+01  0.128197D+01  0.487228D+01  0.107316D+01 -0.260626D+01
      3  -0.522305D+01  0.487228D+01  0.116500D+02  0.358474D+00 -0.110459D+01
               141           142           143           144           145 
      1   0.358474D+00 -0.388212D+00  0.390301D+00  0.167904D+01  0.574089D+01
      2  -0.110459D+01  0.390301D+00 -0.136836D+01 -0.888962D+00 -0.193535D+01
      3   0.747113D-01  0.167904D+01 -0.888962D+00 -0.571849D+01  0.931501D-01
               146           147           148           149           150 
      1  -0.193535D+01  0.931501D-01 -0.142439D+01 -0.224481D+01  0.104882D+00
      2  -0.274246D+01  0.141661D+01 -0.224481D+01 -0.286329D+01  0.781541D+00
      3   0.141661D+01 -0.247046D+01  0.104882D+00  0.781541D+00  0.722529D+01
               151           152           153           154           155 
      1  -0.181902D+00  0.179862D+00 -0.102683D+01  0.635285D+00  0.169518D+01
      2   0.179862D+00  0.267402D+00  0.290911D+01  0.169518D+01  0.251670D+01
      3  -0.102683D+01  0.290911D+01 -0.540944D+01 -0.532170D+00 -0.847979D+00
               156           157           158           159           160 
      1  -0.532170D+00  0.125751D+01  0.168291D+01 -0.330167D+00 -0.120489D+00
      2  -0.847979D+00  0.168291D+01  0.743148D+01 -0.224492D+01 -0.153351D+00
      3   0.220512D+01 -0.330167D+00 -0.224492D+01  0.220118D+01  0.756917D+00
               161           162           163           164           165 
      1  -0.153351D+00  0.756917D+00 -0.640317D+01  0.176930D+01 -0.141277D+01
      2  -0.500536D+00  0.126114D+01  0.176930D+01 -0.151299D+01  0.642432D+00
      3   0.126114D+01 -0.445383D+00 -0.141277D+01  0.642432D+00 -0.315728D+01
               166           167           168           169           170 
      1   0.849633D+00 -0.940744D+00  0.362807D+00  0.263130D-01 -0.373159D-01
      2  -0.940744D+00  0.133173D+01 -0.519342D+00 -0.373159D-01 -0.163584D-02
      3   0.362807D+00 -0.519342D+00 -0.833022D+00 -0.998992D+00  0.153103D+00
               171           172           173           174           175 
      1  -0.998992D+00 -0.656317D+01 -0.356943D+00  0.172453D+01  0.134301D+00
      2   0.153103D+00 -0.356943D+00  0.181095D+01 -0.830068D+00  0.164449D+01
      3   0.491825D+00  0.172453D+01 -0.830068D+00  0.428495D+01 -0.582431D+00
               176           177           178           179           180 
      1   0.164449D+01 -0.582431D+00  0.719690D+00 -0.269340D+00  0.227858D+01
      2   0.165170D+01  0.673696D+00 -0.269340D+00  0.855383D+00 -0.575527D+01
      3   0.673696D+00 -0.819319D+01  0.227858D+01 -0.575527D+01  0.268133D+01
               181           182           183           184           185 
      1   0.760028D+01  0.827623D+00 -0.297003D+01 -0.888221D-01  0.767312D+00
      2   0.827623D+00  0.138969D+01 -0.164218D+00  0.767312D+00 -0.223631D+00
      3  -0.297003D+01 -0.164218D+00  0.330388D+01 -0.206539D-01 -0.542873D+00
               186           187           188           189           190 
      1  -0.206539D-01 -0.714959D+00 -0.550907D-01  0.124274D+01 -0.238362D+00
      2  -0.542873D+00 -0.550907D-01 -0.121599D+00  0.802325D+00  0.738560D+00
      3   0.713316D+00  0.124274D+01  0.802325D+00 -0.113958D+01 -0.186392D+01
               191           192           193           194           195 
      1   0.738560D+00 -0.186392D+01  0.573963D+00 -0.689558D+00  0.419011D+00
      2  -0.122660D+01  0.932636D+00 -0.689558D+00  0.253137D+01 -0.329936D+01
      3   0.932636D+00 -0.382100D+01  0.419011D+00 -0.329936D+01  0.591892D+01
               196           197           198           199           200 
      1  -0.101415D+01  0.277296D+00 -0.130850D+01  0.656317D+01  0.356943D+00
      2   0.277296D+00 -0.230773D+01  0.394293D+01  0.356943D+00 -0.181095D+01
      3  -0.130850D+01  0.394293D+01 -0.123960D+02  0.172453D+01 -0.830068D+00
               201           202           203           204           205 
      1   0.172453D+01 -0.134301D+00 -0.164449D+01 -0.582431D+00  0.719690D+00
      2  -0.830068D+00 -0.164449D+01 -0.165170D+01  0.673696D+00 -0.269340D+00
      3  -0.428495D+01 -0.582431D+00  0.673696D+00  0.819319D+01 -0.227858D+01
               206           207           208           209           210 
      1  -0.269340D+00 -0.227858D+01  0.238362D+00 -0.738560D+00 -0.186392D+01
      2   0.855383D+00  0.575527D+01 -0.738560D+00  0.122660D+01  0.932636D+00
      3   0.575527D+01  0.268133D+01 -0.186392D+01  0.932636D+00  0.382100D+01
               211           212           213           214           215 
      1  -0.573963D+00  0.689558D+00  0.419011D+00 -0.101415D+01  0.277296D+00
      2   0.689558D+00 -0.253137D+01 -0.329936D+01  0.277296D+00 -0.230773D+01
      3   0.419011D+00 -0.329936D+01 -0.591892D+01  0.130850D+01 -0.394293D+01
               216           217           218           219           220 
      1   0.130850D+01 -0.760028D+01 -0.827623D+00 -0.297003D+01  0.888221D-01
      2  -0.394293D+01 -0.827623D+00 -0.138969D+01 -0.164218D+00 -0.767312D+00
      3  -0.123960D+02 -0.297003D+01 -0.164218D+00 -0.330388D+01 -0.206539D-01
               221           222           223           224           225 
      1  -0.767312D+00 -0.206539D-01 -0.714959D+00 -0.550907D-01 -0.124274D+01
      2   0.223631D+00 -0.542873D+00 -0.550907D-01 -0.121599D+00 -0.802325D+00
      3  -0.542873D+00 -0.713316D+00 -0.124274D+01 -0.802325D+00 -0.113958D+01
               226           227           228           229           230 
      1  -0.574089D+01  0.193535D+01  0.931501D-01  0.142439D+01  0.224481D+01
      2   0.193535D+01  0.274246D+01  0.141661D+01  0.224481D+01  0.286329D+01
      3   0.931501D-01  0.141661D+01  0.247046D+01  0.104882D+00  0.781541D+00
               231           232           233           234           235 
      1   0.104882D+00 -0.181902D+00  0.179862D+00  0.102683D+01  0.640317D+01
      2   0.781541D+00  0.179862D+00  0.267402D+00 -0.290911D+01 -0.176930D+01
      3  -0.722529D+01  0.102683D+01 -0.290911D+01 -0.540944D+01 -0.141277D+01
               236           237           238           239           240 
      1  -0.176930D+01 -0.141277D+01 -0.849633D+00  0.940744D+00  0.362807D+00
      2   0.151299D+01  0.642432D+00  0.940744D+00 -0.133173D+01 -0.519342D+00
      3   0.642432D+00  0.315728D+01  0.362807D+00 -0.519342D+00  0.833022D+00
               241           242           243           244           245 
      1   0.263130D-01 -0.373159D-01  0.998992D+00 -0.635285D+00 -0.169518D+01
      2  -0.373159D-01 -0.163584D-02 -0.153103D+00 -0.169518D+01 -0.251670D+01
      3   0.998992D+00 -0.153103D+00  0.491825D+00 -0.532170D+00 -0.847979D+00
               246           247           248           249           250 
      1  -0.532170D+00 -0.125751D+01 -0.168291D+01 -0.330167D+00 -0.120489D+00
      2  -0.847979D+00 -0.168291D+01 -0.743148D+01 -0.224492D+01 -0.153351D+00
      3  -0.220512D+01 -0.330167D+00 -0.224492D+01 -0.220118D+01 -0.756917D+00
               251           252           253           254           255 
      1  -0.153351D+00 -0.756917D+00  0.727719D+01 -0.344006D+01  0.433789D+01
      2  -0.500536D+00 -0.126114D+01 -0.344006D+01 -0.864762D+00 -0.782780D+01
      3  -0.126114D+01 -0.445383D+00  0.433789D+01 -0.782780D+01  0.112720D+02
               256           257           258           259           260 
      1  -0.173176D+01  0.618506D+00 -0.209455D+01  0.131496D+01 -0.249375D+01
      2   0.618506D+00 -0.109364D+02  0.451935D+01 -0.249375D+01  0.674540D+01
      3  -0.209455D+01  0.451935D+01 -0.436604D+01  0.343277D+01 -0.721760D+01
               261           262           263           264           265 
      1   0.343277D+01 -0.724471D+01  0.195687D+01 -0.522305D+01  0.788878D+00
      2  -0.721760D+01  0.195687D+01 -0.128197D+01  0.487228D+01 -0.107316D+01
      3   0.231952D+02 -0.522305D+01  0.487228D+01 -0.116500D+02  0.358474D+00
               266           267           268           269           270 
      1  -0.107316D+01  0.358474D+00 -0.388212D+00  0.390301D+00 -0.167904D+01
      2   0.260626D+01 -0.110459D+01  0.390301D+00 -0.136836D+01  0.888962D+00
      3  -0.110459D+01 -0.747113D-01 -0.167904D+01  0.888962D+00 -0.571849D+01
               271           272           273           274           275 
      1  -0.321633D+00 -0.230845D+01 -0.325143D+01 -0.149333D+01  0.487431D+01
      2  -0.230845D+01  0.102350D+00 -0.324597D+00  0.487431D+01 -0.394008D+02
      3  -0.325143D+01 -0.324597D+00 -0.341890D+00 -0.595889D+01  0.451656D+02
               276           277           278           279           280 
      1  -0.595889D+01 -0.779006D+00 -0.922753D+00  0.908986D+00 -0.120369D+00
      2   0.451656D+02 -0.922753D+00  0.111995D+02 -0.107214D+02 -0.727420D+00
      3  -0.651195D+02  0.908986D+00 -0.107214D+02  0.123178D+02 -0.878424D-01
               281           282           283           284           285 
      1  -0.727420D+00 -0.878424D-01 -0.723841D+00 -0.396763D+00 -0.668076D-01
      2  -0.249779D+01 -0.592260D+00 -0.396763D+00 -0.646159D+01 -0.496659D+01
      3  -0.592260D+00  0.252129D+01 -0.668076D-01 -0.496659D+01 -0.364160D+01
               286           287           288           289           290 
      1  -0.373210D+00 -0.329661D+00  0.114340D+00 -0.469083D+00 -0.508096D-01
      2  -0.329661D+00 -0.179235D+01 -0.502729D+01 -0.508096D-01  0.113018D+01
      3   0.114340D+00 -0.502729D+01 -0.166862D+01 -0.224925D+01  0.246258D+01
               291           292           293           294           295 
      1  -0.224925D+01  0.136006D+01 -0.195517D+01  0.161763D+01 -0.567840D+00
      2   0.246258D+01 -0.195517D+01  0.154539D+02 -0.209378D+02  0.209363D+01
      3  -0.532203D+01  0.161763D+01 -0.209378D+02  0.124249D+02 -0.283841D+01
               296           297           298           299           300 
      1   0.209363D+01 -0.283841D+01  0.104171D+01 -0.822174D+01  0.255856D+01
      2  -0.191166D+02  0.210224D+02 -0.822174D+01 -0.170769D+00 -0.946929D+00
      3   0.210224D+02 -0.308807D+02  0.255856D+01 -0.946929D+00  0.261022D+01
               301           302           303           304           305 
      1  -0.287589D+01  0.105662D+01 -0.188803D+01 -0.124149D+01 -0.455537D+00
      2   0.105662D+01 -0.149052D+02  0.149052D+02 -0.455537D+00 -0.435055D+01
      3  -0.188803D+01  0.149052D+02 -0.218822D+02  0.297587D+01 -0.170241D+02
               306           307           308           309           310 
      1   0.297587D+01 -0.859730D-01  0.648368D+00 -0.471024D+00 -0.798141D+00
      2  -0.170241D+02  0.648368D+00  0.839430D+00 -0.182175D+00  0.672345D+00
      3   0.316569D+02 -0.471024D+00 -0.182175D+00 -0.101070D+00  0.721212D-01
               311           312           313           314           315 
      1   0.672345D+00  0.721212D-01 -0.192647D+00  0.208007D-01  0.141837D+00
      2  -0.154086D+02  0.193978D+00  0.208007D-01 -0.327061D+01 -0.134625D+01
      3   0.193978D+00  0.824024D+00  0.141837D+00 -0.134625D+01  0.762087D+00
               316           317           318           319           320 
      1   0.133704D+01 -0.411041D+01  0.613475D+01 -0.131841D+01 -0.500076D+00
      2  -0.411041D+01  0.227211D-01  0.133074D+00 -0.500076D+00  0.162279D+02
      3   0.613475D+01  0.133074D+00 -0.887333D-01 -0.235300D+01  0.799980D+01
               321           322           323           324           325 
      1  -0.235300D+01  0.270006D+01 -0.495166D+00 -0.152389D+01 -0.156537D-01
      2   0.799980D+01 -0.495166D+00  0.190277D+02 -0.643429D+00  0.141986D+00
      3  -0.348008D+02 -0.152389D+01 -0.643429D+00 -0.128328D+02 -0.397792D+00
               326           327           328           329           330 
      1   0.141986D+00 -0.397792D+00 -0.437863D+00  0.463594D+00 -0.449242D+00
      2   0.223217D+00 -0.574724D+00  0.463594D+00 -0.506135D+01  0.453100D+01
      3  -0.574724D+00  0.995358D+00 -0.449242D+00  0.453100D+01 -0.449335D+01
               331           332           333           334           335 
      1   0.776037D+00 -0.608741D+00  0.969924D+00  0.113266D+01 -0.134236D+01
      2  -0.608741D+00  0.547380D+01 -0.695200D+01 -0.134236D+01  0.489020D+01
      3   0.969924D+00 -0.695200D+01  0.113933D+02  0.747575D+01 -0.857005D+00
               336           337           338           339           340 
      1   0.747575D+01  0.227421D+01  0.115891D+01  0.231921D+01  0.113596D+01
      2  -0.857005D+00  0.115891D+01 -0.231204D+02  0.141903D+01 -0.118625D+01
      3  -0.341853D+01  0.231921D+01  0.141903D+01  0.303616D+02 -0.968464D+00
               341           342           343           344           345 
      1  -0.118625D+01 -0.968464D+00 -0.157847D+00  0.334961D+00 -0.781623D+00
      2   0.261733D+02 -0.195041D+01  0.334961D+00 -0.477711D-01  0.615872D-01
      3  -0.195041D+01 -0.630364D+01 -0.781623D+00  0.615872D-01  0.910025D+00
               346           347           348           349           350 
      1   0.306801D+00  0.135727D+00  0.175857D+00  0.676272D+00  0.292694D-01
      2   0.135727D+00  0.101794D+01  0.144084D+01  0.292694D-01  0.165609D+01
      3   0.175857D+00  0.144084D+01  0.235793D+01  0.454176D+00  0.100091D+01
               351 
      1   0.454176D+00
      2   0.100091D+01
      3   0.731438D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.000000D+00 -0.177664D-05  0.183690D+02  0.000000D+00  0.000000D+00
      2   0.000000D+00  0.000000D+00 -0.200522D+03  0.000000D+00  0.000000D+00
      3   0.172934D+02 -0.618973D+03  0.000000D+00 -0.334845D+02 -0.827677D+02
                 6             7             8             9            10 
      1  -0.363814D+02 -0.106286D+02 -0.405380D+03  0.000000D+00 -0.253918D+02
      2  -0.810297D+02  0.617289D+02 -0.133287D+04 -0.269356D-05 -0.431083D-01
      3   0.000000D+00  0.000000D+00 -0.246824D-05 -0.712025D+03 -0.119527D+02
                11            12            13            14            15 
      1   0.411777D+02  0.138917D+02 -0.177590D+02 -0.319218D+03  0.143010D+03
      2  -0.304385D+03 -0.372973D+02  0.580528D+02 -0.893955D+03  0.381031D+02
      3   0.762639D+01  0.401970D+03 -0.454416D+01  0.888864D+02 -0.425415D+03
                16            17            18            19            20 
      1   0.166394D+01 -0.992524D+02 -0.139062D+03  0.423797D+02 -0.794844D+02
      2   0.231483D+02 -0.376990D+03  0.969112D+02 -0.298667D+00  0.380978D+03
      3  -0.224824D+01  0.201432D+03 -0.436756D+03  0.198260D+02 -0.211359D+02
                21            22            23            24            25 
      1  -0.986069D+01 -0.477524D+02  0.734564D+01  0.349262D+03 -0.176062D+00
      2   0.112672D+03  0.501272D+02 -0.999447D+03 -0.145733D+03 -0.810594D+02
      3  -0.646566D+03  0.335293D+02 -0.339795D+03 -0.557876D+03  0.502300D+01
                26            27            28            29            30 
      1   0.398166D+03  0.644977D+02 -0.423797D+02  0.794844D+02 -0.986069D+01
      2   0.126526D+04 -0.409825D+02  0.298667D+00 -0.380978D+03  0.112672D+03
      3  -0.515112D+02  0.711751D+03  0.198260D+02 -0.211359D+02  0.646566D+03
                31            32            33            34            35 
      1   0.477524D+02 -0.734564D+01  0.349262D+03 -0.176063D+00  0.398166D+03
      2  -0.501272D+02  0.999447D+03 -0.145733D+03 -0.810594D+02  0.126526D+04
      3   0.335293D+02 -0.339795D+03  0.557876D+03 -0.502300D+01  0.515112D+02
                36            37            38            39            40 
      1  -0.644977D+02  0.253918D+02 -0.411777D+02  0.138917D+02  0.177590D+02
      2   0.409825D+02  0.431083D-01  0.304385D+03 -0.372973D+02 -0.580528D+02
      3   0.711751D+03 -0.119527D+02  0.762638D+01 -0.401970D+03 -0.454417D+01
                41            42            43            44            45 
      1   0.319218D+03  0.143010D+03  0.166394D+01 -0.992524D+02  0.139062D+03
      2   0.893955D+03  0.381031D+02  0.231483D+02 -0.376990D+03 -0.969112D+02
      3   0.888864D+02  0.425415D+03  0.224824D+01 -0.201432D+03 -0.436756D+03
                46            47            48            49            50 
      1  -0.410015D+02 -0.411422D+01 -0.171820D+02 -0.181601D+02  0.158083D+02
      2  -0.146014D+02  0.193375D+03  0.403830D+02  0.357737D+02 -0.252345D+03
      3  -0.399261D+00  0.171904D+03 -0.611209D+02  0.186970D+02 -0.139851D+03
                51            52            53            54            55 
      1   0.189407D+03 -0.997676D+01  0.670796D+02  0.662504D+02  0.295437D+01
      2  -0.809312D+02  0.582642D+01 -0.625835D+02 -0.108046D+03  0.729200D+00
      3  -0.109568D+03  0.181397D+02 -0.210176D+03  0.429732D+02 -0.245614D+01
                56            57            58            59            60 
      1  -0.156346D+01  0.329482D+01 -0.861222D+00 -0.221920D+02  0.229751D+02
      2  -0.236747D+02 -0.350662D+01  0.240476D+01  0.892687D+00  0.101160D+01
      3  -0.400065D+01  0.418940D+02  0.160204D-01 -0.416718D+01  0.773692D+01
                61            62            63            64            65 
      1   0.238219D+01  0.800484D+01 -0.325249D+02 -0.147557D+02  0.190253D+01
      2  -0.412142D+01 -0.125957D+02 -0.309729D+01  0.279085D+01  0.247799D+02
      3   0.146371D+01 -0.197211D-01 -0.408111D+01  0.328325D+01  0.227920D+02
                66            67            68            69            70 
      1   0.547566D+00  0.163243D+02 -0.967695D+02 -0.187326D+03 -0.908942D+01
      2  -0.634039D+01 -0.110022D+02  0.707933D+02  0.935832D+02  0.158828D+01
      3  -0.203615D+02 -0.209076D+02  0.198177D+03 -0.156876D+02  0.157751D+02
                71            72            73            74            75 
      1   0.361881D+02  0.747421D+02  0.214652D+01  0.554360D+00  0.231907D+01
      2  -0.151764D+03 -0.478017D+02  0.844806D+00 -0.256082D+02 -0.678952D+00
      3  -0.984541D+02 -0.205203D+02 -0.104885D+01 -0.332981D+02  0.433346D+01
                76            77            78            79            80 
      1   0.280214D+00 -0.512774D+01 -0.384249D+01  0.217501D+01 -0.124823D+02
      2  -0.148515D+01 -0.169545D+02  0.397939D+00 -0.375474D+01 -0.734650D+01
      3   0.239447D+01  0.762546D+00 -0.142108D+02  0.783825D+01 -0.459236D+01
                81            82            83            84            85 
      1  -0.276509D+02  0.242131D+01  0.313373D+01  0.110154D+02  0.726774D+01
      2  -0.311207D+01 -0.356811D+01 -0.106158D+02  0.122798D+02 -0.926628D+01
      3  -0.303446D+01 -0.405559D+01  0.230111D+02  0.337512D+02  0.397067D+01
                86            87            88            89            90 
      1  -0.545688D+02 -0.849575D+02  0.131981D+02 -0.909143D+02 -0.109666D+03
      2   0.212795D+02  0.423590D+02 -0.341216D+01  0.969321D+02  0.891951D+02
      3   0.852923D+02 -0.117401D+02 -0.251286D+02  0.194493D+03 -0.133073D+01
                91            92            93            94            95 
      1   0.228597D+01  0.220111D+01 -0.449399D+00 -0.182362D+01  0.240872D+02
      2  -0.155195D+00  0.118103D+02  0.205684D+01  0.101573D+01 -0.118249D+02
      3   0.240335D+01 -0.243702D+02 -0.301316D+02  0.685917D+01 -0.175573D+01
                96            97            98            99           100 
      1   0.376921D+01  0.763636D+00 -0.116204D+02 -0.240778D+00  0.120581D+02
      2  -0.269081D+00 -0.106352D+01 -0.252195D+01  0.130107D+01 -0.103228D+02
      3  -0.748211D+01 -0.176302D+01  0.182349D+01 -0.293341D+01  0.510775D+01
               101           102           103           104           105 
      1  -0.144015D+02 -0.296084D+02  0.410658D+00  0.602450D+02 -0.687620D+02
      2   0.203899D+03  0.970001D+02 -0.785930D+00  0.320503D+02 -0.401079D+02
      3  -0.610311D+02 -0.131387D+03  0.140320D+02 -0.109377D+03 -0.643341D+01
               106           107           108           109           110 
      1  -0.126713D+02 -0.236728D+01  0.173035D+03  0.805353D+01  0.580068D+01
      2   0.131304D+02 -0.237668D+03 -0.800941D+02  0.250193D+01 -0.127061D+03
      3   0.117771D+02 -0.163762D+03 -0.312926D+02 -0.191400D+00  0.412562D+02
               111           112           113           114           115 
      1   0.901719D+01  0.325197D+02 -0.193217D+03 -0.392531D+03  0.345800D+01
      2   0.955195D+01  0.180024D+01  0.808436D+02  0.124533D+03 -0.620579D+01
      3   0.421303D+02 -0.243357D+02  0.254747D+03  0.569468D+02 -0.311686D+02
               116           117           118           119           120 
      1   0.988420D+01 -0.431249D+02 -0.631376D+01  0.722868D+01  0.122128D+02
      2   0.234086D+03  0.130761D+03  0.558251D+01 -0.146286D+03 -0.501149D+02
      3   0.259348D+03  0.319591D+02 -0.697396D+01  0.465048D+02  0.144394D+03
               121           122           123           124           125 
      1  -0.144899D+01 -0.420477D+01 -0.100619D+02  0.165227D+00 -0.143492D+02
      2   0.853233D+01 -0.759825D+02  0.562592D+01  0.229199D+01 -0.226010D+02
      3   0.481756D+01  0.587441D+01 -0.579694D+02 -0.624372D+01  0.187582D+01
               126           127           128           129           130 
      1  -0.151560D+01 -0.231002D+02  0.426173D+02  0.380902D+02  0.517201D+01
      2  -0.384496D+01 -0.145612D+02 -0.285958D+02  0.106292D+02  0.151480D+02
      3   0.106891D+02 -0.140343D+02  0.912023D+02  0.130574D+03  0.846900D+01
               131           132           133           134           135 
      1  -0.107579D+03 -0.283169D+02  0.132607D+02 -0.406418D+02 -0.776149D+02
      2  -0.240640D+03 -0.538335D+00  0.483036D+01 -0.101592D+03  0.884175D+01
      3  -0.221307D+02 -0.947403D+02  0.320804D+01 -0.132155D+02  0.519264D+01
               136           137           138           139           140 
      1   0.152853D+02 -0.120529D+02 -0.393908D+02 -0.359211D+01  0.141458D+02
      2   0.138556D+02  0.228229D+01  0.452541D+01 -0.161232D+01  0.122918D+02
      3   0.380504D+01 -0.147654D+02 -0.116427D+02  0.526447D-01  0.401338D+00
               141           142           143           144           145 
      1  -0.758475D+00 -0.326009D+01  0.806673D+01  0.157908D+02  0.670649D+01
      2   0.302568D+01 -0.232545D+01  0.292472D+02 -0.279670D+01  0.204283D+02
      3  -0.157626D+02  0.117874D+01 -0.220437D+02 -0.825454D+01  0.105413D+02
               146           147           148           149           150 
      1   0.500388D+01 -0.213664D+01  0.109035D+02  0.226696D+02 -0.229440D+02
      2  -0.406018D+02  0.737115D+01 -0.822253D+01  0.192027D+02  0.677763D+00
      3  -0.104698D+02  0.924821D+01 -0.223462D+01  0.214319D+02  0.416679D+02
               151           152           153           154           155 
      1   0.164906D+01  0.418596D+01 -0.543469D+01 -0.598841D+01 -0.100950D+02
      2  -0.421109D+01  0.136163D+02 -0.587739D+01  0.177742D+01  0.642915D+01
      3   0.266124D+00  0.146521D+02  0.444843D+02  0.125605D+01  0.426629D+01
               156           157           158           159           160 
      1  -0.241306D+01 -0.645918D+01 -0.296339D+02  0.558058D+00 -0.110314D+01
      2  -0.530150D+00  0.466488D+01  0.748803D+00  0.575173D+00 -0.707736D+00
      3  -0.361417D+01  0.508200D+01  0.387611D+01 -0.209332D+01 -0.202340D+00
               161           162           163           164           165 
      1  -0.989660D+00 -0.627356D+01 -0.454055D+01  0.589846D+01  0.497708D+01
      2  -0.766027D+00  0.205689D+01 -0.222797D+02  0.739149D+01 -0.894076D+00
      3  -0.286268D+01 -0.451418D+01 -0.121089D+02 -0.527109D+00 -0.689085D+00
               166           167           168           169           170 
      1   0.318398D+01 -0.464414D+01  0.233092D+01  0.183220D+01  0.634766D+00
      2   0.275095D+01 -0.161450D+01  0.718525D+00 -0.460888D+00 -0.473911D+01
      3   0.225297D+01 -0.109270D+01  0.793501D-01  0.256985D+00 -0.212126D+01
               171           172           173           174           175 
      1  -0.321628D+01  0.216109D+00 -0.595828D+01 -0.140131D+01 -0.899725D+01
      2  -0.446359D+01 -0.320629D+02  0.103093D+02  0.144958D+02  0.197332D+01
      3   0.272606D+01 -0.491983D+01 -0.375620D+01  0.121151D+02  0.172447D+01
               176           177           178           179           180 
      1  -0.173441D+02  0.392601D+01 -0.848060D+00  0.858060D+01  0.331111D+02
      2  -0.186360D+01 -0.582156D+01  0.197435D+01  0.236741D+01  0.913271D+01
      3  -0.517581D+01 -0.164670D+02  0.731464D+00  0.810263D+00  0.170912D+02
               181           182           183           184           185 
      1  -0.183830D+01 -0.865282D+01 -0.213901D+01 -0.391142D+01  0.260287D+01
      2   0.358058D+02  0.397841D+01 -0.905218D+01 -0.496540D+00  0.261004D+01
      3   0.648472D+01 -0.380254D+01 -0.443213D+01  0.587865D+00  0.202156D+01
               186           187           188           189           190 
      1   0.239605D+00 -0.765344D+00  0.276780D+00 -0.398106D+01 -0.203707D+01
      2  -0.698195D-01 -0.357619D+01 -0.919769D+00  0.697964D+01 -0.174514D+01
      3   0.967779D+00 -0.556095D+00  0.159077D+01 -0.807121D+00 -0.509211D+00
               191           192           193           194           195 
      1   0.623676D+01  0.310050D-01  0.341731D+01 -0.103364D+02  0.868857D+01
      2   0.352973D+01 -0.876610D+01  0.362963D+01 -0.303573D+01  0.337498D+01
      3  -0.148842D+01 -0.589793D+01  0.188886D+01  0.554789D+00  0.457921D+01
               196           197           198           199           200 
      1  -0.477245D-01  0.138090D+02 -0.794401D+01 -0.216109D+00  0.595828D+01
      2  -0.836594D+01  0.971815D+01 -0.944471D+01  0.320629D+02 -0.103093D+02
      3  -0.210754D+01  0.326685D+01  0.267022D+01 -0.491983D+01 -0.375620D+01
               201           202           203           204           205 
      1  -0.140131D+01  0.899724D+01  0.173441D+02  0.392601D+01 -0.848061D+00
      2   0.144958D+02 -0.197332D+01  0.186360D+01 -0.582156D+01  0.197435D+01
      3  -0.121151D+02  0.172447D+01 -0.517580D+01  0.164670D+02 -0.731464D+00
               206           207           208           209           210 
      1   0.858060D+01 -0.331111D+02  0.203707D+01 -0.623676D+01  0.310050D-01
      2   0.236741D+01 -0.913271D+01  0.174514D+01 -0.352973D+01 -0.876610D+01
      3  -0.810262D+00  0.170912D+02 -0.509211D+00 -0.148842D+01  0.589793D+01
               211           212           213           214           215 
      1  -0.341731D+01  0.103364D+02  0.868857D+01 -0.477246D-01  0.138090D+02
      2  -0.362963D+01  0.303573D+01  0.337498D+01 -0.836594D+01  0.971815D+01
      3   0.188886D+01  0.554789D+00 -0.457921D+01  0.210754D+01 -0.326685D+01
               216           217           218           219           220 
      1   0.794401D+01  0.183830D+01  0.865282D+01 -0.213901D+01  0.391142D+01
      2   0.944471D+01 -0.358058D+02 -0.397841D+01 -0.905218D+01  0.496540D+00
      3   0.267022D+01  0.648472D+01 -0.380254D+01  0.443213D+01  0.587865D+00
               221           222           223           224           225 
      1  -0.260287D+01  0.239605D+00 -0.765344D+00  0.276780D+00  0.398106D+01
      2  -0.261005D+01 -0.698194D-01 -0.357619D+01 -0.919769D+00 -0.697964D+01
      3   0.202156D+01 -0.967779D+00  0.556095D+00 -0.159078D+01 -0.807121D+00
               226           227           228           229           230 
      1  -0.670649D+01 -0.500388D+01 -0.213664D+01 -0.109035D+02 -0.226696D+02
      2  -0.204283D+02  0.406018D+02  0.737115D+01  0.822253D+01 -0.192027D+02
      3   0.105413D+02 -0.104698D+02 -0.924821D+01 -0.223462D+01  0.214319D+02
               231           232           233           234           235 
      1  -0.229440D+02  0.164906D+01  0.418596D+01  0.543469D+01  0.454054D+01
      2   0.677762D+00 -0.421109D+01  0.136163D+02  0.587739D+01  0.222797D+02
      3  -0.416679D+02 -0.266124D+00 -0.146521D+02  0.444843D+02 -0.121089D+02
               236           237           238           239           240 
      1  -0.589846D+01  0.497708D+01 -0.318398D+01  0.464414D+01  0.233092D+01
      2  -0.739149D+01 -0.894076D+00 -0.275095D+01  0.161450D+01  0.718525D+00
      3  -0.527108D+00  0.689085D+00  0.225297D+01 -0.109270D+01 -0.793505D-01
               241           242           243           244           245 
      1   0.183220D+01  0.634766D+00  0.321628D+01  0.598841D+01  0.100950D+02
      2  -0.460888D+00 -0.473911D+01  0.446359D+01 -0.177742D+01 -0.642915D+01
      3  -0.256985D+00  0.212126D+01  0.272606D+01  0.125605D+01  0.426629D+01
               246           247           248           249           250 
      1  -0.241306D+01  0.645918D+01  0.296339D+02  0.558057D+00 -0.110314D+01
      2  -0.530150D+00 -0.466488D+01 -0.748802D+00  0.575173D+00 -0.707736D+00
      3   0.361417D+01  0.508200D+01  0.387611D+01  0.209332D+01  0.202340D+00
               251           252           253           254           255 
      1  -0.989658D+00  0.627356D+01  0.231002D+02 -0.426173D+02  0.380902D+02
      2  -0.766028D+00 -0.205689D+01  0.145612D+02  0.285958D+02  0.106292D+02
      3   0.286268D+01 -0.451418D+01 -0.140343D+02  0.912023D+02 -0.130574D+03
               256           257           258           259           260 
      1  -0.517201D+01  0.107579D+03 -0.283169D+02  0.132607D+02 -0.406418D+02
      2  -0.151480D+02  0.240640D+03 -0.538334D+00  0.483036D+01 -0.101592D+03
      3   0.846900D+01 -0.221306D+02  0.947403D+02 -0.320804D+01  0.132155D+02
               261           262           263           264           265 
      1   0.776149D+02 -0.152853D+02  0.120529D+02 -0.393908D+02  0.359211D+01
      2  -0.884175D+01 -0.138556D+02 -0.228229D+01  0.452541D+01  0.161232D+01
      3   0.519264D+01  0.380504D+01 -0.147654D+02  0.116427D+02  0.526454D-01
               266           267           268           269           270 
      1  -0.141458D+02 -0.758474D+00 -0.326009D+01  0.806673D+01 -0.157908D+02
      2  -0.122918D+02  0.302568D+01 -0.232545D+01  0.292472D+02  0.279670D+01
      3   0.401336D+00  0.157626D+02 -0.117874D+01  0.220437D+02 -0.825454D+01
               271           272           273           274           275 
      1  -0.805353D+01 -0.580067D+01  0.901718D+01 -0.325197D+02  0.193217D+03
      2  -0.250193D+01  0.127061D+03  0.955196D+01 -0.180024D+01 -0.808436D+02
      3  -0.191400D+00  0.412562D+02 -0.421303D+02 -0.243357D+02  0.254747D+03
               276           277           278           279           280 
      1  -0.392531D+03  0.345800D+01  0.988421D+01  0.431249D+02  0.631376D+01
      2   0.124533D+03 -0.620579D+01  0.234086D+03 -0.130761D+03 -0.558251D+01
      3  -0.569468D+02  0.311686D+02 -0.259348D+03  0.319591D+02 -0.697396D+01
               281           282           283           284           285 
      1  -0.722868D+01  0.122128D+02  0.144899D+01  0.420476D+01 -0.100619D+02
      2   0.146286D+03 -0.501149D+02 -0.853233D+01  0.759825D+02  0.562592D+01
      3   0.465048D+02 -0.144394D+03  0.481756D+01  0.587441D+01  0.579694D+02
               286           287           288           289           290 
      1   0.165227D+00 -0.143492D+02  0.151560D+01 -0.120581D+02  0.144015D+02
      2   0.229199D+01 -0.226010D+02  0.384496D+01  0.103228D+02 -0.203899D+03
      3   0.624372D+01 -0.187582D+01  0.106891D+02  0.510775D+01 -0.610311D+02
               291           292           293           294           295 
      1  -0.296084D+02 -0.410660D+00 -0.602450D+02 -0.687620D+02 -0.126713D+02
      2   0.970001D+02  0.785929D+00 -0.320503D+02 -0.401079D+02  0.131304D+02
      3   0.131387D+03  0.140320D+02 -0.109377D+03  0.643341D+01 -0.117771D+02
               296           297           298           299           300 
      1  -0.236729D+01 -0.173035D+03 -0.242131D+01 -0.313373D+01  0.110154D+02
      2  -0.237668D+03  0.800941D+02  0.356811D+01  0.106158D+02  0.122798D+02
      3   0.163762D+03 -0.312926D+02 -0.405559D+01  0.230111D+02 -0.337512D+02
               301           302           303           304           305 
      1  -0.726774D+01  0.545688D+02 -0.849575D+02  0.131981D+02 -0.909143D+02
      2   0.926628D+01 -0.212795D+02  0.423590D+02 -0.341216D+01  0.969321D+02
      3   0.397067D+01  0.852923D+02  0.117401D+02  0.251286D+02 -0.194493D+03
               306           307           308           309           310 
      1   0.109666D+03 -0.228597D+01 -0.220111D+01 -0.449400D+00  0.182362D+01
      2  -0.891951D+02  0.155195D+00 -0.118103D+02  0.205684D+01 -0.101573D+01
      3  -0.133073D+01  0.240335D+01 -0.243702D+02  0.301316D+02  0.685917D+01
               311           312           313           314           315 
      1  -0.240872D+02  0.376921D+01  0.763636D+00 -0.116204D+02  0.240778D+00
      2   0.118249D+02 -0.269081D+00 -0.106352D+01 -0.252195D+01 -0.130107D+01
      3  -0.175573D+01  0.748211D+01  0.176302D+01 -0.182349D+01 -0.293341D+01
               316           317           318           319           320 
      1   0.147557D+02 -0.190253D+01  0.547563D+00 -0.163243D+02  0.967694D+02
      2  -0.279085D+01 -0.247799D+02 -0.634039D+01  0.110022D+02 -0.707933D+02
      3   0.328325D+01  0.227920D+02  0.203615D+02 -0.209076D+02  0.198177D+03
               321           322           323           324           325 
      1  -0.187326D+03 -0.908942D+01  0.361881D+02 -0.747421D+02 -0.214652D+01
      2   0.935832D+02  0.158828D+01 -0.151764D+03  0.478017D+02 -0.844806D+00
      3   0.156876D+02 -0.157751D+02  0.984541D+02 -0.205203D+02 -0.104885D+01
               326           327           328           329           330 
      1  -0.554361D+00  0.231907D+01 -0.280214D+00  0.512774D+01 -0.384249D+01
      2   0.256082D+02 -0.678951D+00  0.148515D+01  0.169545D+02  0.397940D+00
      3  -0.332981D+02 -0.433346D+01  0.239447D+01  0.762546D+00  0.142108D+02
               331           332           333           334           335 
      1   0.217501D+01 -0.124823D+02  0.276509D+02  0.410015D+02  0.411422D+01
      2  -0.375474D+01 -0.734650D+01  0.311207D+01  0.146014D+02 -0.193375D+03
      3  -0.783825D+01  0.459236D+01 -0.303446D+01 -0.399261D+00  0.171904D+03
               336           337           338           339           340 
      1  -0.171820D+02  0.181601D+02 -0.158083D+02  0.189407D+03 -0.997676D+01
      2   0.403830D+02 -0.357737D+02  0.252345D+03 -0.809312D+02  0.582642D+01
      3   0.611209D+02  0.186970D+02 -0.139851D+03  0.109568D+03 -0.181397D+02
               341           342           343           344           345 
      1   0.670796D+02 -0.662504D+02 -0.295437D+01  0.156346D+01  0.329482D+01
      2  -0.625835D+02  0.108046D+03 -0.729200D+00  0.236747D+02 -0.350662D+01
      3   0.210176D+03  0.429732D+02 -0.245614D+01 -0.400065D+01 -0.418940D+02
               346           347           348           349           350 
      1   0.861222D+00  0.221920D+02  0.229751D+02  0.238219D+01  0.800484D+01
      2  -0.240476D+01 -0.892687D+00  0.101160D+01 -0.412142D+01 -0.125957D+02
      3   0.160203D-01 -0.416718D+01 -0.773692D+01 -0.146371D+01  0.197203D-01
               351 
      1   0.325249D+02
      2   0.309729D+01
      3  -0.408111D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.483639D+02 -0.467200D+01  0.000000D+00  0.180433D+01  0.570506D+01
      2  -0.336037D+02  0.199172D+01  0.000000D+00 -0.123234D+01  0.747845D+00
      3  -0.147603D+02  0.268028D+01  0.000000D+00 -0.571993D+00 -0.645291D+01
      4   0.206246D+01  0.982163D+01  0.000000D+00 -0.462052D+01  0.147352D+01
      5   0.000000D+00  0.000000D+00 -0.418445D+01  0.000000D+00  0.000000D+00
      6   0.000000D+00  0.000000D+00  0.508947D+01  0.000000D+00  0.000000D+00
                 6             7             8             9            10 
      1   0.000000D+00  0.000000D+00  0.000000D+00  0.265782D+02  0.186676D+01
      2   0.000000D+00  0.000000D+00  0.000000D+00  0.498500D+00 -0.415286D+01
      3   0.000000D+00  0.000000D+00  0.000000D+00 -0.270767D+02  0.228610D+01
      4   0.000000D+00  0.000000D+00  0.000000D+00  0.132403D+02  0.342180D+00
      5  -0.355579D+00  0.483735D+01 -0.140740D+02  0.000000D+00  0.198119D+01
      6  -0.169423D+02  0.927528D+01 -0.518902D+01  0.000000D+00 -0.654722D+01
                11            12            13            14            15 
      1  -0.453519D+01  0.634792D+01 -0.385287D+01  0.741735D+01  0.952341D+01
      2   0.989536D+01 -0.150316D+01  0.178232D+01 -0.335533D+01  0.675971D-01
      3  -0.536017D+01 -0.484476D+01  0.207056D+01 -0.406203D+01 -0.959101D+01
      4  -0.443502D+01 -0.412933D+01  0.850881D+01  0.164879D+00  0.875160D+01
      5  -0.965045D+01 -0.220210D+01  0.470176D+01 -0.873307D+01  0.161354D+01
      6   0.283803D+02 -0.503504D+01  0.390917D+01 -0.651432D+01 -0.468339D+02
                16            17            18            19            20 
      1   0.174780D-02  0.448253D+02 -0.130255D+02  0.457895D+01  0.103888D+01
      2   0.559357D+01 -0.895520D+02 -0.378515D+02 -0.667060D+01  0.543844D+01
      3  -0.559531D+01  0.447267D+02  0.508770D+02  0.209165D+01 -0.647732D+01
      4   0.202473D+01  0.485234D+01  0.174239D+01  0.243432D+01 -0.667275D+01
      5  -0.737537D+01  0.460236D+01 -0.267446D+01  0.632167D-01  0.111891D+02
      6   0.524510D-01 -0.122484D+03  0.709914D+02 -0.136071D+02 -0.188786D+02
                21            22            23            24            25 
      1  -0.468649D+01 -0.944057D+01  0.696524D+02  0.946969D+02 -0.585082D+01
      2   0.893533D+01  0.114228D+02 -0.698383D+02 -0.929853D+02  0.919787D+01
      3  -0.424884D+01 -0.198220D+01  0.185927D+00 -0.171164D+01 -0.334705D+01
      4   0.440473D-01  0.548073D+01  0.182554D+02  0.251783D+02  0.130316D+01
      5   0.134283D+02  0.161905D+02 -0.344285D+00  0.116625D+02  0.129769D+02
      6  -0.188326D+02  0.376601D+02 -0.246998D+03 -0.360527D+03  0.112300D+02
                26            27            28            29            30 
      1   0.152994D+00  0.296318D+02  0.457895D+01  0.103888D+01  0.468649D+01
      2  -0.190515D+02 -0.644061D+02 -0.667060D+01  0.543844D+01 -0.893533D+01
      3   0.188985D+02  0.347743D+02  0.209165D+01 -0.647732D+01  0.424884D+01
      4   0.160563D+01 -0.345654D+01  0.243432D+01 -0.667275D+01 -0.440473D-01
      5   0.716924D+01 -0.679474D+01 -0.632167D-01 -0.111891D+02  0.134283D+02
      6  -0.399097D+02 -0.989088D+02  0.136071D+02  0.188786D+02 -0.188326D+02
                31            32            33            34            35 
      1  -0.944057D+01  0.696524D+02 -0.946969D+02  0.585082D+01 -0.152994D+00
      2   0.114228D+02 -0.698383D+02  0.929853D+02 -0.919787D+01  0.190515D+02
      3  -0.198220D+01  0.185927D+00  0.171164D+01  0.334705D+01 -0.188985D+02
      4   0.548073D+01  0.182554D+02 -0.251783D+02 -0.130316D+01 -0.160563D+01
      5  -0.161905D+02  0.344285D+00  0.116625D+02  0.129769D+02  0.716924D+01
      6  -0.376601D+02  0.246998D+03 -0.360527D+03  0.112300D+02 -0.399097D+02
                36            37            38            39            40 
      1   0.296318D+02  0.186676D+01 -0.453519D+01 -0.634792D+01 -0.385287D+01
      2  -0.644061D+02 -0.415286D+01  0.989536D+01  0.150316D+01  0.178232D+01
      3   0.347743D+02  0.228610D+01 -0.536017D+01  0.484476D+01  0.207056D+01
      4  -0.345654D+01  0.342180D+00 -0.443502D+01  0.412933D+01  0.850881D+01
      5   0.679474D+01 -0.198119D+01  0.965045D+01 -0.220210D+01 -0.470176D+01
      6   0.989088D+02  0.654722D+01 -0.283803D+02 -0.503504D+01 -0.390917D+01
                41            42            43            44            45 
      1   0.741735D+01 -0.952341D+01 -0.174777D-02 -0.448253D+02 -0.130255D+02
      2  -0.335533D+01 -0.675972D-01 -0.559357D+01  0.895520D+02 -0.378515D+02
      3  -0.406203D+01  0.959101D+01  0.559531D+01 -0.447267D+02  0.508770D+02
      4   0.164879D+00 -0.875160D+01 -0.202473D+01 -0.485234D+01  0.174239D+01
      5   0.873307D+01  0.161354D+01 -0.737537D+01  0.460236D+01  0.267446D+01
      6   0.651432D+01 -0.468339D+02  0.524510D-01 -0.122484D+03 -0.709914D+02
                46            47            48            49            50 
      1   0.583538D+01  0.580994D+01 -0.838464D+01  0.278108D+01 -0.334547D+02
      2  -0.264530D+02 -0.135293D+02 -0.560101D+01 -0.129819D+02  0.110261D+03
      3   0.206176D+02  0.771938D+01  0.139856D+02  0.102009D+02 -0.768060D+02
      4  -0.114369D+01  0.535909D+01  0.281591D+02 -0.933338D+01 -0.511033D+01
      5  -0.659353D+01  0.139176D+02  0.600496D+02 -0.139484D+02 -0.529984D+01
      6   0.269530D+02 -0.152110D+02  0.111880D+02  0.430794D+01  0.735205D+02
                51            52            53            54            55 
      1   0.126300D+02  0.878481D+00 -0.414486D+02  0.504694D+00  0.102988D+01
      2   0.103731D+03 -0.479679D+01  0.683956D+02  0.522859D+01 -0.108979D+01
      3  -0.116361D+03  0.391831D+01 -0.269470D+02 -0.573329D+01  0.599134D-01
      4   0.448749D+01  0.150142D+01 -0.282171D+01  0.331564D+01  0.429004D+00
      5   0.926238D+01  0.125471D+02 -0.810750D+01  0.322020D+01  0.680673D+00
      6  -0.137035D+03 -0.318246D+00  0.990344D+02 -0.308688D+02 -0.493039D+01
                56            57            58            59            60 
      1  -0.377199D-02  0.181352D+01  0.897051D-02 -0.206801D+01  0.449787D+01
      2  -0.538097D-01  0.206224D+01 -0.136140D+01 -0.100214D+02  0.199570D+02
      3   0.575817D-01 -0.387576D+01  0.135243D+01  0.120894D+02 -0.244549D+02
      4  -0.252510D+00 -0.341015D+01  0.590473D+00  0.573171D+00 -0.104013D+01
      5  -0.286879D+01 -0.486774D+01 -0.369167D+01 -0.844880D+00  0.162152D+01
      6   0.184262D+00 -0.765251D+00 -0.806332D+00 -0.223430D+01  0.411796D+01
                61            62            63            64            65 
      1   0.393680D+00  0.538104D+00 -0.180773D+02 -0.522962D+01 -0.463983D+01
      2   0.269487D+01  0.929023D+01 -0.416203D+02 -0.632130D+01 -0.911265D+00
      3  -0.308855D+01 -0.982833D+01  0.596976D+02  0.115509D+02  0.555110D+01
      4   0.780137D+00 -0.417668D+00  0.349126D+00 -0.794450D+01  0.322246D+02
      5   0.708457D+01  0.285536D+00 -0.464084D+01 -0.870174D+01  0.303627D+02
      6  -0.839317D+00  0.777939D+01  0.671579D+01  0.505132D+02  0.347832D+01
                66            67            68            69            70 
      1  -0.772785D+01 -0.564839D+00  0.191543D+02 -0.297468D+02 -0.389758D+01
      2   0.450202D+01  0.811527D+01 -0.925931D+02 -0.599966D+02 -0.537147D+01
      3   0.322584D+01 -0.755043D+01  0.734387D+02  0.897434D+02  0.926905D+01
      4   0.398876D+02  0.635558D+01  0.283755D+01 -0.336054D+01  0.247138D+02
      5   0.487012D+02  0.567881D+01  0.336438D+01 -0.591698D+01  0.234359D+02
      6   0.226761D+01 -0.632838D+01 -0.213872D+02  0.171177D+03  0.547483D+01
                71            72            73            74            75 
      1  -0.322651D+02  0.556772D+01 -0.179920D+00  0.341301D+01  0.516319D+01
      2   0.114631D+03  0.355222D+02  0.417095D+00  0.127130D+00 -0.391167D+00
      3  -0.823657D+02 -0.410899D+02 -0.237175D+00 -0.354014D+01 -0.477202D+01
      4  -0.289158D+01  0.519269D+01 -0.309514D+00  0.626991D+00 -0.186947D+01
      5  -0.234968D+00  0.686962D+01 -0.423134D+00 -0.517715D+00 -0.139458D+01
      6   0.643089D+02 -0.554106D+02 -0.177817D+01 -0.676137D+01 -0.902821D+01
                76            77            78            79            80 
      1   0.233996D+01 -0.320949D+02 -0.308127D+02  0.366006D+01 -0.386891D+02
      2  -0.137651D+01  0.208385D+02  0.158322D+02  0.101292D+01  0.437938D+01
      3  -0.963448D+00  0.112565D+02  0.149805D+02 -0.467298D+01  0.343097D+02
      4   0.567065D+01 -0.492180D+01 -0.450036D+01  0.680117D+01 -0.502206D+01
      5   0.448355D+01 -0.490607D+01 -0.478878D+01  0.941735D+01 -0.672239D+01
      6  -0.573977D+01  0.605763D+02  0.582519D+02 -0.894331D+01  0.752415D+02
                81            82            83            84            85 
      1  -0.571099D+02 -0.413803D+01 -0.738480D+01  0.298856D+01  0.195217D+01
      2  -0.113558D+02  0.390595D+02  0.887883D+01  0.998348D+00 -0.122701D+01
      3   0.684657D+02 -0.349215D+02 -0.149403D+01 -0.398690D+01 -0.725158D+00
      4  -0.701071D+01 -0.696168D+01  0.767718D+02  0.238623D+02  0.241903D+02
      5  -0.109155D+02 -0.101484D+01  0.284649D+02  0.680069D+01  0.834259D+01
      6   0.107873D+03  0.311487D+02 -0.275753D+00 -0.130804D+02 -0.102835D+02
                86            87            88            89            90 
      1  -0.313538D+02 -0.481534D+02  0.570808D+01 -0.115123D+01 -0.397479D+02
      2   0.434205D+02  0.433869D+02  0.250302D+01 -0.577327D+02  0.134434D+02
      3  -0.120667D+02  0.476653D+01 -0.821110D+01  0.588839D+02  0.263045D+02
      4  -0.328631D+01 -0.651934D+01 -0.148675D+02  0.127976D+01 -0.783529D+01
      5  -0.324417D+01 -0.609970D+01 -0.187569D+02 -0.464510D+00 -0.822176D+01
      6   0.111903D+03  0.139469D+03 -0.123401D+02  0.393946D+02  0.170537D+03
                91            92            93            94            95 
      1   0.596340D+00  0.300731D+01  0.474448D+00  0.155719D+01 -0.572016D+02
      2  -0.102892D+01 -0.563092D+01 -0.100248D+01 -0.593589D+01  0.147654D+03
      3   0.432579D+00  0.262360D+01  0.528030D+00  0.437870D+01 -0.904519D+02
      4   0.247968D+00 -0.422106D+01 -0.419624D+01  0.110595D+02 -0.878199D+01
      5   0.227920D+00 -0.245005D+01 -0.523885D+00  0.227936D+01 -0.740234D+00
      6  -0.385977D+01 -0.409914D+01 -0.104016D+01 -0.114022D+01  0.351972D+02
                96            97            98            99           100 
      1  -0.215736D+01  0.238293D-01  0.789422D+01 -0.496380D+01  0.140820D+02
      2   0.592059D+01  0.716468D+00 -0.329492D+02  0.775228D+01  0.142926D+01
      3  -0.376323D+01 -0.740297D+00  0.250549D+02 -0.278847D+01 -0.155113D+02
      4  -0.680938D-01 -0.253013D+01  0.347257D+00 -0.109514D+01  0.178447D+01
      5  -0.973000D-01  0.833564D+00 -0.122727D+01 -0.363527D+00 -0.148131D+00
      6   0.287515D+01 -0.114255D+01  0.112993D+02  0.568676D+01 -0.112511D+02
               101           102           103           104           105 
      1  -0.435948D+01 -0.100490D+02 -0.183287D+01  0.350418D+02  0.341233D+02
      2   0.489889D+01  0.869892D+01  0.591266D+01 -0.528719D+02 -0.700418D+02
      3  -0.539414D+00  0.135004D+01 -0.407979D+01  0.178302D+02  0.359185D+02
      4   0.721870D+01 -0.101949D+02 -0.929968D+01  0.937881D+01  0.489600D+01
      5   0.428387D+01  0.312972D+01 -0.103219D+01  0.496749D+01  0.404154D+01
      6   0.152253D+01  0.241247D+02  0.979345D+01 -0.116566D+03 -0.926301D+02
               106           107           108           109           110 
      1  -0.517597D+01  0.313569D+02  0.326204D+02  0.133840D+02  0.651827D+00
      2   0.576729D+01 -0.408974D+02 -0.458449D+02  0.573015D+01 -0.209238D+01
      3  -0.591323D+00  0.954051D+01  0.132245D+02 -0.191141D+02  0.144055D+01
      4   0.697324D+01  0.808852D+01  0.632705D+01  0.325282D+01  0.128522D+02
      5   0.180319D+02  0.386732D+01  0.699891D+01  0.251586D+01 -0.874912D+01
      6   0.133942D+02 -0.114583D+03 -0.177428D+03 -0.176839D+02  0.603073D+01
               111           112           113           114           115 
      1  -0.268825D+01  0.796166D+01 -0.564246D+02 -0.939708D+02  0.155113D+01
      2   0.115233D+01 -0.884407D+01  0.571412D+02  0.103440D+03 -0.141161D+01
      3   0.153592D+01  0.882413D+00 -0.716521D+00 -0.946954D+01 -0.139518D+00
      4  -0.235796D+02 -0.410540D+01 -0.168217D+02 -0.157052D+02 -0.182475D+02
      5  -0.164325D+01 -0.118501D+02 -0.103188D+02 -0.150347D+02 -0.163457D+02
      6   0.763132D+01 -0.305414D+02  0.260746D+03  0.335168D+03 -0.398032D+01
               116           117           118           119           120 
      1  -0.181772D+02  0.630047D+00 -0.985293D+00  0.708426D+00  0.496965D+01
      2   0.167039D+02  0.251117D+02  0.232065D+01  0.238055D+01 -0.331361D+01
      3   0.147334D+01 -0.257418D+02 -0.133535D+01 -0.308898D+01 -0.165604D+01
      4  -0.194362D+01 -0.549143D+00  0.799918D+00  0.581060D+01 -0.257804D+01
      5  -0.163347D+01 -0.120144D+01 -0.346771D+00 -0.332600D+01  0.201339D+01
      6   0.420989D+02  0.748914D+02 -0.169156D+01  0.472973D+01 -0.571899D+01
               121           122           123           124           125 
      1  -0.340676D+00 -0.127321D+02  0.108008D+02  0.374585D+00  0.511781D+01
      2   0.149271D+01  0.401134D+02 -0.276704D+02 -0.944100D+00 -0.152422D+02
      3  -0.115203D+01 -0.273812D+02  0.168696D+02  0.569515D+00  0.101243D+02
      4   0.773393D+01  0.316312D+01 -0.464002D+00 -0.367727D+01 -0.253739D+01
      5  -0.274489D+01 -0.506534D+00 -0.184153D+00  0.214512D+01 -0.499950D+00
      6  -0.313162D+00 -0.358709D+02  0.281595D+02 -0.646151D+00  0.340382D+02
               126           127           128           129           130 
      1  -0.137394D+02 -0.191280D+02  0.145136D+02  0.412643D+02  0.582497D+01
      2   0.152020D+02  0.180938D+02 -0.251064D+02 -0.422524D+02 -0.480502D+01
      3  -0.146267D+01  0.103412D+01  0.105928D+02  0.988174D+00 -0.101995D+01
      4   0.115117D+01 -0.969130D+01  0.616767D+01  0.621675D+01  0.214533D+01
      5  -0.858933D+00  0.323293D+02 -0.169894D+02 -0.162385D+02 -0.109518D+02
      6  -0.110681D+02  0.126827D+02 -0.190060D+02 -0.338682D+02 -0.108703D+02
               131           132           133           134           135 
      1   0.186735D+01 -0.225326D+02  0.909607D+01 -0.151777D+02 -0.174127D+02
      2   0.705956D+01  0.135845D+02 -0.823269D+01  0.969063D+01  0.509664D+02
      3  -0.892691D+01  0.894814D+01 -0.863380D+00  0.548704D+01 -0.335537D+02
      4   0.198900D-01 -0.572348D+01 -0.574604D+00 -0.425500D+01 -0.548014D+01
      5  -0.289219D+01  0.614596D+01 -0.110209D+02  0.610806D+01  0.305367D+01
      6   0.133720D+02  0.256379D+02 -0.158681D+02  0.324020D+02  0.105530D+03
               136           137           138           139           140 
      1   0.385961D+02 -0.117513D+02 -0.228628D+02 -0.351067D+01  0.441997D+01
      2  -0.259749D+02  0.155557D+02  0.363563D+02  0.290705D+01 -0.322680D+01
      3  -0.126212D+02 -0.380442D+01 -0.134935D+02  0.603619D+00 -0.119316D+01
      4   0.927155D+01  0.302837D+00 -0.723238D+01  0.504452D+01 -0.116860D+00
      5  -0.310185D+02  0.881839D+01  0.239727D+02  0.367616D+01 -0.375575D+01
      6  -0.137439D+02  0.208261D+00  0.396674D+02 -0.217063D+01 -0.226140D+01
               141           142           143           144           145 
      1   0.366568D+01  0.848640D+00 -0.127467D+01  0.401609D+01 -0.781707D+01
      2  -0.112517D+01  0.474985D+01  0.128841D+01 -0.120270D+02 -0.533631D+01
      3  -0.254050D+01 -0.559849D+01 -0.137358D-01  0.801095D+01  0.131534D+02
      4  -0.190151D+01 -0.514924D-01  0.754037D+00  0.251851D+01  0.180055D+02
      5  -0.217700D+01  0.796745D+01 -0.128299D+01 -0.682333D+01 -0.400077D+02
      6   0.859457D+01  0.368511D+01 -0.501677D+01 -0.229556D+02  0.137107D+02
               146           147           148           149           150 
      1   0.428398D+01 -0.133654D+02  0.454757D+01  0.500358D+01  0.101000D+02
      2  -0.717568D+01 -0.330725D+01 -0.969612D+01 -0.180706D+02  0.318987D+02
      3   0.289171D+01  0.166726D+02  0.514855D+01  0.130670D+02 -0.419987D+02
      4  -0.839207D+01  0.282416D+01 -0.566353D+01 -0.122649D+02  0.752297D+00
      5   0.126023D+02 -0.130645D+01  0.105571D+02  0.138101D+02 -0.135834D+01
      6   0.132889D+02 -0.706770D-01  0.999355D+01  0.396690D+02  0.292620D+01
               151           152           153           154           155 
      1  -0.261316D+01  0.919684D+01 -0.232691D+01  0.123344D+01 -0.294919D+01
      2  -0.425770D+01  0.143997D+02 -0.445725D+01  0.498430D+01  0.104496D+02
      3   0.687086D+01 -0.235965D+02  0.678417D+01 -0.621774D+01 -0.750045D+01
      4  -0.404957D+00  0.756643D+00 -0.530011D+01  0.557738D+01  0.112409D+02
      5   0.280506D+01 -0.200986D+01  0.118237D+02 -0.399288D+01 -0.113307D+02
      6  -0.272286D+01  0.284941D+01 -0.432382D+02 -0.117641D+02 -0.180984D+02
               156           157           158           159           160 
      1   0.588248D+01 -0.292467D+01 -0.157867D+02  0.918204D+01  0.226466D+01
      2   0.397490D+01  0.792993D+01  0.369658D+02 -0.415986D+01  0.230538D+01
      3  -0.985738D+01 -0.500526D+01 -0.211791D+02 -0.502219D+01 -0.457003D+01
      4  -0.384724D+01  0.909264D+01  0.117073D+02 -0.311062D+01 -0.710462D+00
      5   0.519397D+01 -0.889328D+01 -0.113267D+02  0.363296D+01  0.201169D+01
      6   0.880360D+01 -0.109806D+02 -0.535854D+02  0.199554D+02  0.314351D+01
               161           162           163           164           165 
      1   0.432583D+01 -0.517143D+01  0.207721D+02 -0.305968D+01 -0.361678D+01
      2   0.623645D+00  0.216925D+01 -0.537254D+01 -0.280121D+01 -0.108024D+02
      3  -0.494948D+01  0.300218D+01 -0.153996D+02  0.586089D+01  0.144192D+02
      4  -0.838868D+00  0.389717D+01 -0.241421D+02  0.106934D+02 -0.572593D+01
      5   0.172658D+01 -0.597300D+01  0.432244D+02 -0.122033D+02  0.136161D+02
      6   0.114762D+02 -0.611522D+01 -0.162321D+02  0.117785D+02 -0.120445D+02
               166           167           168           169           170 
      1  -0.125161D+01  0.142507D+01 -0.480246D+00 -0.341940D+01 -0.848382D+00
      2  -0.185680D+01  0.408271D+01 -0.510512D+01 -0.350582D+01  0.445832D+00
      3   0.310840D+01 -0.550778D+01  0.558536D+01  0.692523D+01  0.402550D+00
      4   0.716563D+01 -0.417399D+01  0.226198D+01  0.374915D+00 -0.118877D+00
      5  -0.565713D+01  0.636347D+01 -0.296188D+01  0.467492D+01 -0.858426D+00
      6   0.669971D+01 -0.841336D+01  0.263487D+01 -0.299131D+01  0.106211D+01
               171           172           173           174           175 
      1   0.148531D+01 -0.797586D+01 -0.616768D+01  0.232348D+02 -0.302744D+01
      2  -0.139180D+01  0.157563D+02 -0.132663D+01  0.162807D+02 -0.390155D+00
      3  -0.935056D-01 -0.778043D+01  0.749431D+01 -0.395155D+02  0.341760D+01
      4  -0.342926D+01 -0.855856D+01  0.468235D+00  0.344859D+01  0.103193D+00
      5   0.682794D+01  0.622669D+02  0.425501D+01 -0.166728D+02 -0.240750D+01
      6   0.455786D+01  0.530587D+01 -0.174200D+02  0.147663D+02 -0.155366D+02
               176           177           178           179           180 
      1   0.510726D+01 -0.315615D+02  0.102883D+02 -0.232902D+02  0.224163D+02
      2   0.430613D+01 -0.377127D+02  0.100913D+02 -0.279438D+02  0.929609D+01
      3  -0.941338D+01  0.692742D+02 -0.203796D+02  0.512341D+02 -0.317124D+02
      4   0.355628D+01 -0.294663D+01  0.974814D+00 -0.101533D+01  0.474403D+01
      5  -0.162083D+02  0.562099D+01 -0.675835D+01  0.377411D+01 -0.240720D+02
      6  -0.143497D+02 -0.198320D+02  0.704501D+01 -0.148171D+02  0.571712D+02
               181           182           183           184           185 
      1   0.190521D+02  0.156758D+01  0.218306D+01 -0.267963D+00  0.947437D+00
      2  -0.262291D+02  0.614348D+00  0.209799D+02  0.154109D+01 -0.218347D+01
      3   0.717703D+01 -0.218193D+01 -0.231630D+02 -0.127312D+01  0.123604D+01
      4   0.119594D+02  0.526371D+01 -0.539059D+01  0.568634D+01  0.147846D+01
      5  -0.732652D+02 -0.813727D+01  0.344982D+02  0.167175D+01 -0.695489D+01
      6  -0.932002D+01 -0.122208D+02  0.524929D+01 -0.722093D+01  0.113553D+01
               186           187           188           189           190 
      1   0.376941D+01  0.331625D+01  0.365543D+01 -0.278208D+01 -0.479825D+01
      2   0.234976D+01  0.762602D+01  0.383445D+01 -0.865416D+01 -0.983843D+01
      3  -0.611917D+01 -0.109423D+02 -0.748987D+01  0.114362D+02  0.146367D+02
      4  -0.166313D+01 -0.415893D+00 -0.409991D+00  0.123387D+01 -0.179336D+01
      5  -0.132273D+00  0.111569D+02  0.509363D+00 -0.137768D+02  0.429168D+01
      6   0.796196D+01  0.168473D+01  0.441708D+01 -0.815484D+01 -0.982114D+01
               191           192           193           194           195 
      1   0.498036D+01 -0.159755D+02  0.274444D+01 -0.178502D+02  0.285707D+02
      2   0.299888D+01 -0.185200D+02  0.775298D+00 -0.789952D+01  0.222300D+02
      3  -0.797924D+01  0.344955D+02 -0.351974D+01  0.257497D+02 -0.508007D+02
      4   0.317852D+01 -0.526106D+01  0.310241D+01 -0.180277D+01  0.150286D+01
      5  -0.831366D+01  0.225760D+02 -0.663344D+01  0.711965D+01 -0.467251D+01
      6   0.128836D+02 -0.167591D+02  0.748939D+01 -0.307909D+02  0.454392D+02
               196           197           198           199           200 
      1  -0.674491D+01  0.203647D+02 -0.604969D+02 -0.797586D+01 -0.616768D+01
      2  -0.656701D+01  0.169594D+02 -0.620246D+02  0.157563D+02 -0.132663D+01
      3   0.133119D+02 -0.373241D+02  0.122521D+03 -0.778043D+01  0.749431D+01
      4  -0.286494D+01  0.100580D+01 -0.293549D+01 -0.855856D+01  0.468235D+00
      5   0.139680D+02 -0.337319D+01  0.151880D+02 -0.622669D+02 -0.425501D+01
      6  -0.596424D+01  0.331198D+02 -0.627195D+02 -0.530587D+01  0.174200D+02
               201           202           203           204           205 
      1  -0.232348D+02 -0.302744D+01  0.510726D+01  0.315615D+02 -0.102883D+02
      2  -0.162807D+02 -0.390155D+00  0.430613D+01  0.377127D+02 -0.100913D+02
      3   0.395155D+02  0.341760D+01 -0.941338D+01 -0.692742D+02  0.203796D+02
      4  -0.344859D+01  0.103193D+00  0.355628D+01  0.294663D+01 -0.974814D+00
      5  -0.166728D+02  0.240750D+01  0.162083D+02  0.562099D+01 -0.675835D+01
      6   0.147663D+02  0.155366D+02  0.143497D+02 -0.198320D+02  0.704501D+01
               206           207           208           209           210 
      1   0.232902D+02  0.224163D+02 -0.479825D+01  0.498036D+01  0.159755D+02
      2   0.279438D+02  0.929609D+01 -0.983843D+01  0.299888D+01  0.185200D+02
      3  -0.512341D+02 -0.317124D+02  0.146367D+02 -0.797924D+01 -0.344955D+02
      4   0.101533D+01  0.474403D+01 -0.179336D+01  0.317852D+01  0.526106D+01
      5   0.377411D+01  0.240720D+02 -0.429168D+01  0.831366D+01  0.225760D+02
      6  -0.148171D+02 -0.571712D+02  0.982114D+01 -0.128836D+02 -0.167591D+02
               211           212           213           214           215 
      1   0.274444D+01 -0.178502D+02 -0.285707D+02  0.674491D+01 -0.203647D+02
      2   0.775298D+00 -0.789952D+01 -0.222300D+02  0.656701D+01 -0.169594D+02
      3  -0.351974D+01  0.257497D+02  0.508007D+02 -0.133119D+02  0.373241D+02
      4   0.310241D+01 -0.180277D+01 -0.150286D+01  0.286494D+01 -0.100580D+01
      5   0.663344D+01 -0.711965D+01 -0.467251D+01  0.139680D+02 -0.337319D+01
      6  -0.748939D+01  0.307909D+02  0.454392D+02 -0.596424D+01  0.331198D+02
               216           217           218           219           220 
      1  -0.604969D+02  0.190521D+02  0.156758D+01 -0.218306D+01 -0.267963D+00
      2  -0.620246D+02 -0.262291D+02  0.614348D+00 -0.209799D+02  0.154109D+01
      3   0.122521D+03  0.717703D+01 -0.218193D+01  0.231630D+02 -0.127312D+01
      4  -0.293549D+01  0.119594D+02  0.526371D+01  0.539059D+01  0.568634D+01
      5  -0.151880D+02  0.732652D+02  0.813727D+01  0.344982D+02 -0.167175D+01
      6   0.627195D+02  0.932002D+01  0.122208D+02  0.524929D+01  0.722093D+01
               221           222           223           224           225 
      1   0.947437D+00 -0.376941D+01 -0.331625D+01 -0.365543D+01 -0.278208D+01
      2  -0.218347D+01 -0.234976D+01 -0.762602D+01 -0.383445D+01 -0.865416D+01
      3   0.123604D+01  0.611917D+01  0.109423D+02  0.748987D+01  0.114362D+02
      4   0.147846D+01  0.166313D+01  0.415893D+00  0.409991D+00  0.123387D+01
      5   0.695489D+01 -0.132273D+00  0.111569D+02  0.509363D+00  0.137768D+02
      6  -0.113553D+01  0.796196D+01  0.168473D+01  0.441708D+01  0.815484D+01
               226           227           228           229           230 
      1  -0.781707D+01  0.428398D+01  0.133654D+02  0.454757D+01  0.500358D+01
      2  -0.533631D+01 -0.717568D+01  0.330725D+01 -0.969612D+01 -0.180706D+02
      3   0.131534D+02  0.289171D+01 -0.166726D+02  0.514855D+01  0.130670D+02
      4   0.180055D+02 -0.839207D+01 -0.282416D+01 -0.566353D+01 -0.122649D+02
      5   0.400077D+02 -0.126023D+02 -0.130645D+01 -0.105571D+02 -0.138101D+02
      6  -0.137107D+02 -0.132889D+02 -0.706770D-01 -0.999355D+01 -0.396690D+02
               231           232           233           234           235 
      1  -0.101000D+02  0.261316D+01 -0.919684D+01 -0.232691D+01  0.207721D+02
      2  -0.318987D+02  0.425770D+01 -0.143997D+02 -0.445725D+01 -0.537254D+01
      3   0.419987D+02 -0.687086D+01  0.235965D+02  0.678417D+01 -0.153996D+02
      4  -0.752297D+00  0.404957D+00 -0.756643D+00 -0.530011D+01 -0.241421D+02
      5  -0.135834D+01  0.280506D+01 -0.200986D+01 -0.118237D+02 -0.432244D+02
      6   0.292620D+01 -0.272286D+01  0.284941D+01  0.432382D+02  0.162321D+02
               236           237           238           239           240 
      1  -0.305968D+01  0.361678D+01 -0.125161D+01  0.142507D+01  0.480246D+00
      2  -0.280121D+01  0.108024D+02 -0.185680D+01  0.408271D+01  0.510512D+01
      3   0.586089D+01 -0.144192D+02  0.310840D+01 -0.550778D+01 -0.558536D+01
      4   0.106934D+02  0.572593D+01  0.716563D+01 -0.417399D+01 -0.226198D+01
      5   0.122033D+02  0.136161D+02  0.565713D+01 -0.636347D+01 -0.296188D+01
      6  -0.117785D+02 -0.120445D+02 -0.669971D+01  0.841336D+01  0.263487D+01
               241           242           243           244           245 
      1   0.341940D+01  0.848382D+00  0.148531D+01  0.123344D+01 -0.294919D+01
      2   0.350582D+01 -0.445832D+00 -0.139180D+01  0.498430D+01  0.104496D+02
      3  -0.692523D+01 -0.402550D+00 -0.935057D-01 -0.621774D+01 -0.750045D+01
      4  -0.374915D+00  0.118877D+00 -0.342926D+01  0.557738D+01  0.112409D+02
      5   0.467492D+01 -0.858426D+00 -0.682794D+01  0.399288D+01  0.113307D+02
      6  -0.299131D+01  0.106211D+01 -0.455786D+01  0.117641D+02  0.180984D+02
               246           247           248           249           250 
      1  -0.588248D+01 -0.292467D+01 -0.157867D+02 -0.918204D+01 -0.226466D+01
      2  -0.397490D+01  0.792993D+01  0.369658D+02  0.415986D+01 -0.230538D+01
      3   0.985738D+01 -0.500526D+01 -0.211791D+02  0.502219D+01  0.457003D+01
      4   0.384724D+01  0.909264D+01  0.117073D+02  0.311062D+01  0.710462D+00
      5   0.519397D+01  0.889328D+01  0.113267D+02  0.363296D+01  0.201169D+01
      6   0.880360D+01  0.109806D+02  0.535854D+02  0.199554D+02  0.314351D+01
               251           252           253           254           255 
      1  -0.432583D+01 -0.517143D+01 -0.191280D+02  0.145136D+02 -0.412643D+02
      2  -0.623645D+00  0.216925D+01  0.180938D+02 -0.251064D+02  0.422524D+02
      3   0.494948D+01  0.300218D+01  0.103412D+01  0.105928D+02 -0.988174D+00
      4   0.838868D+00  0.389717D+01 -0.969130D+01  0.616767D+01 -0.621675D+01
      5   0.172658D+01  0.597300D+01 -0.323293D+02  0.169894D+02 -0.162385D+02
      6   0.114762D+02  0.611522D+01 -0.126827D+02  0.190060D+02 -0.338682D+02
               256           257           258           259           260 
      1   0.582497D+01  0.186735D+01  0.225326D+02 -0.909607D+01  0.151777D+02
      2  -0.480502D+01  0.705956D+01 -0.135845D+02  0.823269D+01 -0.969063D+01
      3  -0.101995D+01 -0.892691D+01 -0.894814D+01  0.863380D+00 -0.548704D+01
      4   0.214533D+01  0.198901D-01  0.572348D+01  0.574604D+00  0.425500D+01
      5   0.109518D+02  0.289219D+01  0.614596D+01 -0.110209D+02  0.610806D+01
      6   0.108703D+02 -0.133720D+02  0.256379D+02 -0.158681D+02  0.324020D+02
               261           262           263           264           265 
      1  -0.174127D+02  0.385961D+02 -0.117513D+02  0.228628D+02 -0.351067D+01
      2   0.509664D+02 -0.259749D+02  0.155557D+02 -0.363563D+02  0.290705D+01
      3  -0.335537D+02 -0.126212D+02 -0.380442D+01  0.134935D+02  0.603619D+00
      4  -0.548014D+01  0.927155D+01  0.302837D+00  0.723238D+01  0.504452D+01
      5  -0.305367D+01  0.310185D+02 -0.881839D+01  0.239727D+02 -0.367616D+01
      6  -0.105530D+03  0.137439D+02 -0.208261D+00  0.396674D+02  0.217063D+01
               266           267           268           269           270 
      1   0.441997D+01 -0.366568D+01 -0.848640D+00  0.127467D+01  0.401609D+01
      2  -0.322680D+01  0.112517D+01 -0.474985D+01 -0.128841D+01 -0.120270D+02
      3  -0.119316D+01  0.254050D+01  0.559849D+01  0.137358D-01  0.801095D+01
      4  -0.116860D+00  0.190151D+01  0.514923D-01 -0.754037D+00  0.251851D+01
      5   0.375575D+01 -0.217700D+01  0.796745D+01 -0.128299D+01  0.682333D+01
      6   0.226140D+01  0.859457D+01  0.368511D+01 -0.501677D+01  0.229556D+02
               271           272           273           274           275 
      1   0.133840D+02  0.651827D+00  0.268825D+01  0.796166D+01 -0.564246D+02
      2   0.573015D+01 -0.209238D+01 -0.115233D+01 -0.884407D+01  0.571412D+02
      3  -0.191141D+02  0.144055D+01 -0.153592D+01  0.882413D+00 -0.716521D+00
      4   0.325282D+01  0.128522D+02  0.235796D+02 -0.410540D+01 -0.168217D+02
      5  -0.251586D+01  0.874912D+01 -0.164325D+01  0.118501D+02  0.103188D+02
      6   0.176839D+02 -0.603073D+01  0.763132D+01  0.305414D+02 -0.260746D+03
               276           277           278           279           280 
      1   0.939708D+02 -0.155113D+01  0.181772D+02  0.630047D+00 -0.985293D+00
      2  -0.103440D+03  0.141161D+01 -0.167039D+02  0.251117D+02  0.232065D+01
      3   0.946954D+01  0.139518D+00 -0.147334D+01 -0.257418D+02 -0.133535D+01
      4   0.157052D+02  0.182475D+02  0.194362D+01 -0.549143D+00  0.799918D+00
      5  -0.150347D+02 -0.163457D+02 -0.163347D+01  0.120144D+01  0.346771D+00
      6   0.335168D+03 -0.398032D+01  0.420989D+02 -0.748914D+02  0.169156D+01
               281           282           283           284           285 
      1   0.708425D+00 -0.496965D+01 -0.340676D+00 -0.127321D+02 -0.108008D+02
      2   0.238055D+01  0.331361D+01  0.149271D+01  0.401134D+02  0.276704D+02
      3  -0.308898D+01  0.165604D+01 -0.115203D+01 -0.273812D+02 -0.168696D+02
      4   0.581060D+01  0.257804D+01  0.773393D+01  0.316312D+01  0.464002D+00
      5   0.332600D+01  0.201339D+01  0.274489D+01  0.506534D+00 -0.184153D+00
      6  -0.472973D+01 -0.571899D+01  0.313162D+00  0.358709D+02  0.281595D+02
               286           287           288           289           290 
      1  -0.374585D+00 -0.511781D+01 -0.137394D+02  0.140820D+02 -0.435948D+01
      2   0.944100D+00  0.152422D+02  0.152020D+02  0.142926D+01  0.489889D+01
      3  -0.569515D+00 -0.101243D+02 -0.146267D+01 -0.155113D+02 -0.539414D+00
      4   0.367727D+01  0.253739D+01  0.115117D+01  0.178447D+01  0.721870D+01
      5   0.214512D+01 -0.499950D+00  0.858933D+00  0.148131D+00 -0.428387D+01
      6  -0.646151D+00  0.340382D+02  0.110681D+02  0.112511D+02 -0.152253D+01
               291           292           293           294           295 
      1   0.100490D+02 -0.183287D+01  0.350418D+02 -0.341233D+02  0.517597D+01
      2  -0.869892D+01  0.591266D+01 -0.528719D+02  0.700418D+02 -0.576729D+01
      3  -0.135004D+01 -0.407979D+01  0.178302D+02 -0.359185D+02  0.591323D+00
      4   0.101949D+02 -0.929968D+01  0.937881D+01 -0.489600D+01 -0.697324D+01
      5   0.312972D+01  0.103219D+01 -0.496749D+01  0.404154D+01  0.180319D+02
      6   0.241247D+02 -0.979345D+01  0.116566D+03 -0.926301D+02  0.133942D+02
               296           297           298           299           300 
      1  -0.313569D+02  0.326204D+02 -0.413803D+01 -0.738480D+01 -0.298856D+01
      2   0.408974D+02 -0.458449D+02  0.390595D+02  0.887883D+01 -0.998347D+00
      3  -0.954051D+01  0.132245D+02 -0.349215D+02 -0.149403D+01  0.398690D+01
      4  -0.808852D+01  0.632705D+01 -0.696168D+01  0.767718D+02 -0.238623D+02
      5   0.386732D+01 -0.699891D+01  0.101484D+01 -0.284649D+02  0.680069D+01
      6  -0.114583D+03  0.177428D+03 -0.311487D+02  0.275753D+00 -0.130804D+02
               301           302           303           304           305 
      1   0.195217D+01 -0.313538D+02  0.481534D+02 -0.570808D+01  0.115123D+01
      2  -0.122701D+01  0.434205D+02 -0.433869D+02 -0.250302D+01  0.577327D+02
      3  -0.725158D+00 -0.120667D+02 -0.476653D+01  0.821110D+01 -0.588839D+02
      4   0.241903D+02 -0.328631D+01  0.651934D+01  0.148675D+02 -0.127976D+01
      5  -0.834259D+01  0.324417D+01 -0.609970D+01 -0.187569D+02 -0.464510D+00
      6   0.102835D+02 -0.111903D+03  0.139469D+03 -0.123401D+02  0.393946D+02
               306           307           308           309           310 
      1  -0.397479D+02  0.596340D+00  0.300731D+01 -0.474448D+00  0.155719D+01
      2   0.134434D+02 -0.102892D+01 -0.563092D+01  0.100248D+01 -0.593589D+01
      3   0.263045D+02  0.432579D+00  0.262360D+01 -0.528030D+00  0.437870D+01
      4  -0.783529D+01  0.247968D+00 -0.422106D+01  0.419624D+01  0.110595D+02
      5   0.822176D+01 -0.227920D+00  0.245005D+01 -0.523885D+00 -0.227936D+01
      6  -0.170537D+03  0.385977D+01  0.409914D+01 -0.104016D+01  0.114022D+01
               311           312           313           314           315 
      1  -0.572016D+02  0.215736D+01 -0.238293D-01 -0.789422D+01 -0.496380D+01
      2   0.147654D+03 -0.592059D+01 -0.716468D+00  0.329492D+02  0.775228D+01
      3  -0.904519D+02  0.376323D+01  0.740297D+00 -0.250549D+02 -0.278847D+01
      4  -0.878199D+01  0.680938D-01  0.253013D+01 -0.347257D+00 -0.109514D+01
      5   0.740234D+00 -0.973000D-01  0.833564D+00 -0.122727D+01  0.363527D+00
      6  -0.351972D+02  0.287515D+01 -0.114255D+01  0.112993D+02 -0.568676D+01
               316           317           318           319           320 
      1  -0.522962D+01 -0.463983D+01  0.772785D+01 -0.564839D+00  0.191543D+02
      2  -0.632130D+01 -0.911265D+00 -0.450202D+01  0.811527D+01 -0.925931D+02
      3   0.115509D+02  0.555110D+01 -0.322584D+01 -0.755043D+01  0.734387D+02
      4  -0.794450D+01  0.322246D+02 -0.398876D+02  0.635558D+01  0.283755D+01
      5   0.870174D+01 -0.303627D+02  0.487012D+02 -0.567881D+01 -0.336438D+01
      6  -0.505132D+02 -0.347832D+01  0.226761D+01  0.632838D+01  0.213872D+02
               321           322           323           324           325 
      1   0.297468D+02  0.389758D+01  0.322651D+02  0.556772D+01 -0.179920D+00
      2   0.599966D+02  0.537147D+01 -0.114631D+03  0.355222D+02  0.417094D+00
      3  -0.897434D+02 -0.926905D+01  0.823657D+02 -0.410899D+02 -0.237175D+00
      4   0.336054D+01 -0.247138D+02  0.289158D+01  0.519269D+01 -0.309514D+00
      5  -0.591698D+01  0.234359D+02 -0.234968D+00 -0.686962D+01  0.423134D+00
      6   0.171177D+03  0.547483D+01  0.643089D+02  0.554106D+02  0.177817D+01
               326           327           328           329           330 
      1   0.341301D+01 -0.516319D+01  0.233996D+01 -0.320949D+02  0.308127D+02
      2   0.127130D+00  0.391167D+00 -0.137651D+01  0.208385D+02 -0.158322D+02
      3  -0.354014D+01  0.477202D+01 -0.963448D+00  0.112565D+02 -0.149805D+02
      4   0.626991D+00  0.186947D+01  0.567065D+01 -0.492180D+01  0.450036D+01
      5   0.517715D+00 -0.139458D+01 -0.448355D+01  0.490607D+01 -0.478878D+01
      6   0.676137D+01 -0.902821D+01  0.573977D+01 -0.605763D+02  0.582519D+02
               331           332           333           334           335 
      1  -0.366006D+01  0.386891D+02 -0.571099D+02  0.583538D+01  0.580994D+01
      2  -0.101292D+01 -0.437938D+01 -0.113558D+02 -0.264530D+02 -0.135293D+02
      3   0.467298D+01 -0.343097D+02  0.684657D+02  0.206176D+02  0.771938D+01
      4  -0.680117D+01  0.502206D+01 -0.701071D+01 -0.114369D+01  0.535909D+01
      5   0.941735D+01 -0.672239D+01  0.109155D+02  0.659353D+01 -0.139176D+02
      6  -0.894331D+01  0.752415D+02 -0.107873D+03 -0.269530D+02  0.152110D+02
               336           337           338           339           340 
      1   0.838464D+01  0.278108D+01 -0.334547D+02 -0.126300D+02 -0.878481D+00
      2   0.560101D+01 -0.129819D+02  0.110261D+03 -0.103731D+03  0.479679D+01
      3  -0.139856D+02  0.102009D+02 -0.768060D+02  0.116361D+03 -0.391831D+01
      4  -0.281591D+02 -0.933338D+01 -0.511033D+01 -0.448749D+01 -0.150142D+01
      5   0.600496D+02  0.139484D+02  0.529984D+01  0.926238D+01  0.125471D+02
      6   0.111880D+02 -0.430794D+01 -0.735205D+02 -0.137035D+03 -0.318246D+00
               341           342           343           344           345 
      1   0.414486D+02  0.504694D+00  0.102988D+01 -0.377199D-02 -0.181352D+01
      2  -0.683956D+02  0.522859D+01 -0.108979D+01 -0.538097D-01 -0.206224D+01
      3   0.269470D+02 -0.573329D+01  0.599134D-01  0.575817D-01  0.387576D+01
      4   0.282171D+01  0.331564D+01  0.429004D+00 -0.252510D+00  0.341015D+01
      5  -0.810750D+01 -0.322020D+01 -0.680673D+00  0.286879D+01 -0.486774D+01
      6   0.990344D+02  0.308688D+02  0.493039D+01 -0.184262D+00 -0.765251D+00
               346           347           348           349           350 
      1   0.897052D-02 -0.206801D+01 -0.449787D+01 -0.393680D+00 -0.538104D+00
      2  -0.136140D+01 -0.100214D+02 -0.199570D+02 -0.269487D+01 -0.929023D+01
      3   0.135243D+01  0.120894D+02  0.244549D+02  0.308855D+01  0.982833D+01
      4   0.590473D+00  0.573171D+00  0.104013D+01 -0.780137D+00  0.417669D+00
      5   0.369167D+01  0.844880D+00  0.162152D+01  0.708457D+01  0.285536D+00
      6   0.806332D+00  0.223430D+01  0.411796D+01 -0.839317D+00  0.777939D+01
               351 
      1  -0.180773D+02
      2  -0.416203D+02
      3   0.596976D+02
      4   0.349126D+00
      5   0.464084D+01
      6  -0.671579D+01
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Sep  6 14:40:49 2021, MaxMem=  8589934592 cpu:           83246.0 elap:           10408.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A)
                 (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B)
                 (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
                 (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A)
                 (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
                 (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A)
                 (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B)
                 (A)
       Virtual   (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B)
                 (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B)
                 (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B)
                 (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A)
                 (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A)
                 (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B)
                 (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B)
                 (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A)
                 (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B)
                 (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B)
                 (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A)
                 (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A)
                 (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A)
                 (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A)
                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B)
                 (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A)
                 (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B)
                 (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A)
                 (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B)
                 (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A)
                 (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A)
                 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B)
                 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A)
                 (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B)
                 (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A)
                 (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B)
                 (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A)
                 (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A)
                 (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B)
                 (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B)
                 (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
                 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B)
                 (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (A)
                 (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (B)
                 (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
                 (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B)
                 (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B)
                 (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B)
                 (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B)
                 (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B)
                 (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B)
                 (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues -- -300.08164 -35.94440 -31.37148 -31.37005 -31.33761
 Alpha  occ. eigenvalues --  -14.47182 -14.47179 -14.44365 -14.44364 -10.36387
 Alpha  occ. eigenvalues --  -10.36385 -10.35005 -10.34991 -10.31577 -10.31576
 Alpha  occ. eigenvalues --  -10.31425 -10.31412 -10.30810 -10.30809 -10.30139
 Alpha  occ. eigenvalues --  -10.30138 -10.28552 -10.28552 -10.27111 -10.27110
 Alpha  occ. eigenvalues --   -4.11822  -2.71866  -2.71493  -2.66128  -1.06663
 Alpha  occ. eigenvalues --   -1.05137  -1.03149  -1.01386  -0.94664  -0.87961
 Alpha  occ. eigenvalues --   -0.86762  -0.83902  -0.83589  -0.82049  -0.80073
 Alpha  occ. eigenvalues --   -0.75516  -0.74112  -0.69337  -0.69269  -0.67494
 Alpha  occ. eigenvalues --   -0.66185  -0.64941  -0.62358  -0.61864  -0.60998
 Alpha  occ. eigenvalues --   -0.60083  -0.59666  -0.58201  -0.56839  -0.56298
 Alpha  occ. eigenvalues --   -0.53358  -0.51721  -0.51664  -0.50779  -0.50082
 Alpha  occ. eigenvalues --   -0.49710  -0.48370  -0.47323  -0.47029  -0.46502
 Alpha  occ. eigenvalues --   -0.46414  -0.46153  -0.45991  -0.45024  -0.44699
 Alpha  occ. eigenvalues --   -0.43111  -0.42834  -0.41945  -0.41899  -0.40371
 Alpha  occ. eigenvalues --   -0.39367  -0.38556  -0.37299  -0.35786  -0.34975
 Alpha  occ. eigenvalues --   -0.31960  -0.31099  -0.29499  -0.27128  -0.27068
 Alpha virt. eigenvalues --    0.00129   0.02403   0.04192   0.07588   0.08458
 Alpha virt. eigenvalues --    0.08750   0.09228   0.10760   0.11130   0.11520
 Alpha virt. eigenvalues --    0.11868   0.12895   0.13085   0.13437   0.13912
 Alpha virt. eigenvalues --    0.14329   0.14603   0.14814   0.14990   0.15416
 Alpha virt. eigenvalues --    0.16206   0.16504   0.16635   0.17181   0.17938
 Alpha virt. eigenvalues --    0.18052   0.19081   0.19291   0.19887   0.20681
 Alpha virt. eigenvalues --    0.21123   0.22300   0.22423   0.22606   0.23178
 Alpha virt. eigenvalues --    0.23237   0.23962   0.24196   0.24498   0.25120
 Alpha virt. eigenvalues --    0.25434   0.25803   0.26066   0.26081   0.27043
 Alpha virt. eigenvalues --    0.27386   0.27525   0.27776   0.28484   0.28850
 Alpha virt. eigenvalues --    0.29120   0.29796   0.29982   0.30088   0.30695
 Alpha virt. eigenvalues --    0.30936   0.31142   0.31620   0.31982   0.32592
 Alpha virt. eigenvalues --    0.32651   0.33236   0.34170   0.34383   0.34505
 Alpha virt. eigenvalues --    0.35150   0.35354   0.35576   0.35624   0.36250
 Alpha virt. eigenvalues --    0.36455   0.36497   0.37320   0.37388   0.37910
 Alpha virt. eigenvalues --    0.38167   0.38767   0.39000   0.39619   0.39674
 Alpha virt. eigenvalues --    0.39813   0.40284   0.40480   0.40615   0.40714
 Alpha virt. eigenvalues --    0.41326   0.41490   0.41590   0.41899   0.41902
 Alpha virt. eigenvalues --    0.42062   0.42178   0.42828   0.42926   0.43753
 Alpha virt. eigenvalues --    0.43809   0.44192   0.44262   0.44538   0.44725
 Alpha virt. eigenvalues --    0.45392   0.45714   0.46010   0.46235   0.46455
 Alpha virt. eigenvalues --    0.46999   0.47101   0.47561   0.48240   0.48505
 Alpha virt. eigenvalues --    0.48962   0.48978   0.49109   0.49177   0.49766
 Alpha virt. eigenvalues --    0.50418   0.50531   0.50753   0.50962   0.51686
 Alpha virt. eigenvalues --    0.52013   0.52669   0.52994   0.52998   0.53273
 Alpha virt. eigenvalues --    0.53721   0.53805   0.54285   0.54475   0.54873
 Alpha virt. eigenvalues --    0.55279   0.55739   0.55741   0.56006   0.56713
 Alpha virt. eigenvalues --    0.57036   0.57424   0.58068   0.58152   0.58437
 Alpha virt. eigenvalues --    0.58515   0.58863   0.59167   0.59287   0.59498
 Alpha virt. eigenvalues --    0.60191   0.60948   0.60953   0.61839   0.62035
 Alpha virt. eigenvalues --    0.62606   0.62925   0.63169   0.63808   0.64271
 Alpha virt. eigenvalues --    0.64519   0.64857   0.64972   0.65407   0.65612
 Alpha virt. eigenvalues --    0.66494   0.66590   0.67688   0.68266   0.68536
 Alpha virt. eigenvalues --    0.69280   0.69341   0.69699   0.70099   0.70782
 Alpha virt. eigenvalues --    0.71389   0.71642   0.71689   0.72193   0.73336
 Alpha virt. eigenvalues --    0.73490   0.73939   0.74054   0.74254   0.74637
 Alpha virt. eigenvalues --    0.75434   0.75937   0.76096   0.76109   0.77068
 Alpha virt. eigenvalues --    0.77434   0.78036   0.78356   0.78992   0.79520
 Alpha virt. eigenvalues --    0.79643   0.80162   0.80194   0.81025   0.81544
 Alpha virt. eigenvalues --    0.82047   0.82442   0.83306   0.83767   0.84107
 Alpha virt. eigenvalues --    0.85055   0.86382   0.86638   0.87033   0.87595
 Alpha virt. eigenvalues --    0.87608   0.88036   0.88980   0.89554   0.90668
 Alpha virt. eigenvalues --    0.91604   0.91638   0.91973   0.92523   0.92868
 Alpha virt. eigenvalues --    0.93734   0.93966   0.94391   0.94663   0.94730
 Alpha virt. eigenvalues --    0.95417   0.96370   0.98112   0.98965   0.99024
 Alpha virt. eigenvalues --    0.99566   1.01156   1.01434   1.02542   1.02708
 Alpha virt. eigenvalues --    1.03656   1.03667   1.04676   1.05211   1.05770
 Alpha virt. eigenvalues --    1.05775   1.06190   1.06891   1.06959   1.07041
 Alpha virt. eigenvalues --    1.07895   1.08927   1.08991   1.10403   1.10446
 Alpha virt. eigenvalues --    1.12345   1.12557   1.14375   1.14563   1.14679
 Alpha virt. eigenvalues --    1.15363   1.15909   1.16261   1.17233   1.18235
 Alpha virt. eigenvalues --    1.18281   1.18542   1.19063   1.19551   1.19874
 Alpha virt. eigenvalues --    1.20577   1.20733   1.21710   1.23004   1.23895
 Alpha virt. eigenvalues --    1.24284   1.25387   1.25474   1.25689   1.26625
 Alpha virt. eigenvalues --    1.26939   1.27169   1.27760   1.28942   1.30982
 Alpha virt. eigenvalues --    1.31158   1.32417   1.33714   1.34236   1.36934
 Alpha virt. eigenvalues --    1.36948   1.38179   1.38244   1.39555   1.40265
 Alpha virt. eigenvalues --    1.41529   1.42848   1.43386   1.43883   1.44075
 Alpha virt. eigenvalues --    1.45727   1.46451   1.46657   1.48279   1.49614
 Alpha virt. eigenvalues --    1.50095   1.51336   1.52530   1.52977   1.54807
 Alpha virt. eigenvalues --    1.55382   1.55745   1.56853   1.57684   1.58609
 Alpha virt. eigenvalues --    1.59669   1.60296   1.61346   1.64136   1.64739
 Alpha virt. eigenvalues --    1.66079   1.66526   1.67550   1.67706   1.67905
 Alpha virt. eigenvalues --    1.69324   1.70118   1.71252   1.71595   1.73298
 Alpha virt. eigenvalues --    1.73679   1.75072   1.76017   1.76749   1.77054
 Alpha virt. eigenvalues --    1.78838   1.79029   1.79837   1.79911   1.80913
 Alpha virt. eigenvalues --    1.81751   1.83323   1.83573   1.84530   1.86090
 Alpha virt. eigenvalues --    1.87435   1.88522   1.89260   1.89829   1.90290
 Alpha virt. eigenvalues --    1.91723   1.92850   1.92959   1.95336   1.96076
 Alpha virt. eigenvalues --    1.97060   1.97376   1.97481   1.97778   1.99374
 Alpha virt. eigenvalues --    1.99867   2.00618   2.00639   2.01047   2.02818
 Alpha virt. eigenvalues --    2.03312   2.04611   2.05458   2.06718   2.06994
 Alpha virt. eigenvalues --    2.07062   2.07649   2.07819   2.09575   2.09764
 Alpha virt. eigenvalues --    2.10734   2.11668   2.12550   2.12766   2.14128
 Alpha virt. eigenvalues --    2.15099   2.15538   2.16433   2.17256   2.18505
 Alpha virt. eigenvalues --    2.19030   2.19059   2.19995   2.20907   2.22048
 Alpha virt. eigenvalues --    2.22944   2.23507   2.24279   2.24753   2.25040
 Alpha virt. eigenvalues --    2.25913   2.26508   2.28063   2.29167   2.30438
 Alpha virt. eigenvalues --    2.31206   2.32401   2.32761   2.33045   2.34533
 Alpha virt. eigenvalues --    2.35430   2.36379   2.37970   2.39166   2.39176
 Alpha virt. eigenvalues --    2.39669   2.42069   2.43667   2.44902   2.45715
 Alpha virt. eigenvalues --    2.47277   2.47834   2.48483   2.50685   2.51088
 Alpha virt. eigenvalues --    2.51895   2.52028   2.53381   2.54407   2.55098
 Alpha virt. eigenvalues --    2.55762   2.55809   2.58492   2.60220   2.60831
 Alpha virt. eigenvalues --    2.61465   2.62214   2.62827   2.64333   2.65821
 Alpha virt. eigenvalues --    2.66064   2.66478   2.68746   2.69054   2.70179
 Alpha virt. eigenvalues --    2.70881   2.73138   2.73336   2.75001   2.75257
 Alpha virt. eigenvalues --    2.76851   2.78768   2.80663   2.80985   2.81052
 Alpha virt. eigenvalues --    2.83504   2.84397   2.87470   2.88251   2.89205
 Alpha virt. eigenvalues --    2.89975   2.90465   2.90887   2.91556   2.96710
 Alpha virt. eigenvalues --    2.96737   2.97773   2.98420   2.98696   3.00876
 Alpha virt. eigenvalues --    3.01198   3.02778   3.04967   3.09181   3.10161
 Alpha virt. eigenvalues --    3.12312   3.15529   3.15565   3.20039   3.20865
 Alpha virt. eigenvalues --    3.22558   3.23494   3.23650   3.25928   3.26760
 Alpha virt. eigenvalues --    3.27994   3.28766   3.29423   3.31022   3.31636
 Alpha virt. eigenvalues --    3.34872   3.41253   3.45339   3.48946   3.51223
 Alpha virt. eigenvalues --    3.59005   3.65197   3.66815   3.68324   3.73128
 Alpha virt. eigenvalues --    3.73850   5.67021   5.68318   5.70220   5.71516
 Alpha virt. eigenvalues --    5.72179   5.77351   5.78151
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  Ni  27.866702   0.077014  -0.003254  -0.003254   0.077014  -0.064446
     2  N    0.077014   6.843096  -0.128597  -0.007702  -0.043512   0.631721
     3  N   -0.003254  -0.128597   8.244672   0.075846  -0.007702  -0.027563
     4  N   -0.003254  -0.007702   0.075846   8.244672  -0.128597  -0.004604
     5  N    0.077014  -0.043512  -0.007702  -0.128597   6.843096   0.036296
     6  C   -0.064446   0.631721  -0.027563  -0.004604   0.036296   6.217900
     7  H    0.047942   0.021316   0.007216   0.001856  -0.011647  -0.099647
     8  C   -0.040291  -0.050035   0.015069   0.000596   0.003284  -0.881559
     9  H    0.003346   0.009840  -0.001075  -0.000024   0.000256   0.129021
    10  C    0.029007  -0.265403   0.093337  -0.000076   0.002972   0.245318
    11  H    0.004770  -0.057498   0.006255   0.000081  -0.000106  -0.005218
    12  C   -0.008841   0.054002  -0.127758  -0.057214   0.018997  -0.762081
    13  C   -0.091379   0.144354   0.005213   0.065585  -0.018393  -0.016774
    14  H    0.022419   0.116774  -0.418374  -0.013159   0.001038   0.031382
    15  C   -0.135131  -0.016564  -0.318720  -0.057987  -0.002520  -0.000389
    16  H    0.075561   0.000415  -0.096042  -0.071456  -0.000208  -0.000884
    17  C   -0.037789  -0.003061   0.020999   0.011458   0.000113  -0.000058
    18  H    0.001949  -0.000798   0.035467   0.001746  -0.000028  -0.000032
    19  H   -0.003928   0.000256  -0.069917  -0.007977   0.000023   0.000036
    20  C   -0.000328   0.000106   0.022593   0.019166   0.000028  -0.000004
    21  H   -0.000201   0.000006  -0.002059   0.002553  -0.000001  -0.000001
    22  H   -0.000524  -0.000003  -0.000859  -0.000155  -0.000000  -0.000000
    23  C   -0.000328   0.000028   0.019166   0.022593   0.000106  -0.000005
    24  H   -0.000524  -0.000000  -0.000155  -0.000859  -0.000003  -0.000000
    25  H   -0.000201  -0.000001   0.002553  -0.002059   0.000006  -0.000000
    26  C   -0.037789   0.000113   0.011458   0.020999  -0.003061   0.000053
    27  H   -0.003928   0.000023  -0.007977  -0.069917   0.000256  -0.000000
    28  H    0.001949  -0.000028   0.001746   0.035467  -0.000798   0.000001
    29  C   -0.135131  -0.002520  -0.057987  -0.318720  -0.016564   0.000050
    30  H    0.075561  -0.000208  -0.071456  -0.096042   0.000415   0.000449
    31  C   -0.091379  -0.018393   0.065585   0.005213   0.144354   0.001682
    32  H    0.022419   0.001038  -0.013159  -0.418374   0.116774  -0.000110
    33  C   -0.008841   0.018997  -0.057214  -0.127758   0.054002  -0.007085
    34  C    0.029007   0.002972  -0.000076   0.093337  -0.265403   0.000396
    35  H    0.004770  -0.000106   0.000081   0.006255  -0.057498   0.000000
    36  C   -0.040291   0.003284   0.000596   0.015069  -0.050035   0.006753
    37  H    0.003346   0.000256  -0.000024  -0.001075   0.009840   0.000316
    38  C   -0.064446   0.036296  -0.004604  -0.027563   0.631721   0.025071
    39  H    0.047942  -0.011647   0.001856   0.007216   0.021316  -0.034587
               7          8          9         10         11         12
     1  Ni   0.047942  -0.040291   0.003346   0.029007   0.004770  -0.008841
     2  N    0.021316  -0.050035   0.009840  -0.265403  -0.057498   0.054002
     3  N    0.007216   0.015069  -0.001075   0.093337   0.006255  -0.127758
     4  N    0.001856   0.000596  -0.000024  -0.000076   0.000081  -0.057214
     5  N   -0.011647   0.003284   0.000256   0.002972  -0.000106   0.018997
     6  C   -0.099647  -0.881559   0.129021   0.245318  -0.005218  -0.762081
     7  H    1.972902  -0.711705  -0.046547   0.087645   0.007032   0.173445
     8  C   -0.711705   7.492274   0.273865  -0.828151  -0.078109   0.731399
     9  H   -0.046547   0.273865   0.914242  -0.177463  -0.008832  -0.000726
    10  C    0.087645  -0.828151  -0.177463   8.452807   0.602491  -0.777978
    11  H    0.007032  -0.078109  -0.008832   0.602491   0.879431  -0.013061
    12  C    0.173445   0.731399  -0.000726  -0.777978  -0.013061   8.761599
    13  C    0.029272  -0.017891   0.024006  -0.948655  -0.157560  -1.938826
    14  H   -0.001900   0.007162   0.002573  -0.314199  -0.070597  -0.702220
    15  C   -0.000288  -0.002682  -0.000000   0.013943   0.001628  -0.026231
    16  H    0.000007   0.000254  -0.000002   0.000154   0.000054   0.021987
    17  C    0.000030   0.000157  -0.000011   0.001081   0.000245  -0.002101
    18  H    0.000002   0.000027  -0.000001   0.000849   0.000054   0.010644
    19  H   -0.000001  -0.000013   0.000000  -0.000334  -0.000017   0.002080
    20  C   -0.000000   0.000000   0.000000  -0.000020  -0.000003  -0.000373
    21  H   -0.000000   0.000000   0.000000  -0.000005  -0.000000  -0.000264
    22  H    0.000000   0.000000   0.000000  -0.000001  -0.000000   0.000025
    23  C   -0.000000  -0.000000   0.000000  -0.000008  -0.000001   0.000324
    24  H   -0.000000   0.000000   0.000000  -0.000000   0.000000   0.000002
    25  H   -0.000000   0.000000   0.000000  -0.000000  -0.000000  -0.000019
    26  C    0.000009   0.000003  -0.000000   0.000013   0.000002  -0.001261
    27  H    0.000000  -0.000000  -0.000000   0.000000   0.000000   0.000123
    28  H    0.000000   0.000000  -0.000000   0.000000   0.000000  -0.000044
    29  C   -0.000396  -0.000517   0.000017  -0.001730  -0.000063   0.024147
    30  H    0.000023  -0.000006  -0.000000   0.000081   0.000004   0.002361
    31  C    0.003229   0.000083  -0.000004  -0.000202  -0.000004  -0.002458
    32  H   -0.000022  -0.000003   0.000000   0.000013  -0.000000   0.001329
    33  C    0.008847  -0.000899  -0.000030   0.000024   0.000005   0.009391
    34  C    0.000367  -0.000004   0.000003   0.000044  -0.000000   0.000024
    35  H    0.000011  -0.000000  -0.000000  -0.000000   0.000000   0.000005
    36  C   -0.014000   0.000019   0.000015  -0.000004  -0.000000  -0.000899
    37  H   -0.000778   0.000015   0.000001   0.000003  -0.000000  -0.000030
    38  C   -0.034587   0.006753   0.000316   0.000396   0.000000  -0.007085
    39  H    0.089626  -0.014000  -0.000778   0.000367   0.000011   0.008847
              13         14         15         16         17         18
     1  Ni  -0.091379   0.022419  -0.135131   0.075561  -0.037789   0.001949
     2  N    0.144354   0.116774  -0.016564   0.000415  -0.003061  -0.000798
     3  N    0.005213  -0.418374  -0.318720  -0.096042   0.020999   0.035467
     4  N    0.065585  -0.013159  -0.057987  -0.071456   0.011458   0.001746
     5  N   -0.018393   0.001038  -0.002520  -0.000208   0.000113  -0.000028
     6  C   -0.016774   0.031382  -0.000389  -0.000884  -0.000058  -0.000032
     7  H    0.029272  -0.001900  -0.000288   0.000007   0.000030   0.000002
     8  C   -0.017891   0.007162  -0.002682   0.000254   0.000157   0.000027
     9  H    0.024006   0.002573  -0.000000  -0.000002  -0.000011  -0.000001
    10  C   -0.948655  -0.314199   0.013943   0.000154   0.001081   0.000849
    11  H   -0.157560  -0.070597   0.001628   0.000054   0.000245   0.000054
    12  C   -1.938826  -0.702220  -0.026231   0.021987  -0.002101   0.010644
    13  C    8.959854   0.539480  -0.373537  -0.060982   0.000139  -0.053608
    14  H    0.539480   2.232799  -0.259675  -0.015378  -0.058771  -0.045661
    15  C   -0.373537  -0.259675   7.657872  -0.265383   0.073317  -0.050955
    16  H   -0.060982  -0.015378  -0.265383   1.749296  -0.168941   0.047627
    17  C    0.000139  -0.058771   0.073317  -0.168941   5.054050   0.254986
    18  H   -0.053608  -0.045661  -0.050955   0.047627   0.254986   1.247989
    19  H    0.012495   0.005786   0.279946  -0.007683   0.121158  -0.159721
    20  C    0.012731   0.003495  -0.055923  -0.022590   0.336414  -0.085382
    21  H    0.001844   0.001053   0.012496  -0.044181   0.032294  -0.020169
    22  H   -0.001793  -0.001067   0.026910   0.003446   0.118761  -0.006399
    23  C    0.005324   0.001431  -0.131280  -0.042039  -0.069248   0.006446
    24  H   -0.000116  -0.000035   0.020585   0.004098  -0.008671  -0.003315
    25  H    0.000916   0.000154  -0.036531  -0.007491   0.003235   0.001017
    26  C    0.002243   0.000084  -0.023424  -0.125049   0.019815   0.012927
    27  H   -0.000409  -0.000047  -0.021979   0.004659  -0.013228  -0.002006
    28  H   -0.001287  -0.000072   0.075473   0.002614   0.012927  -0.000197
    29  C   -0.000717   0.010422  -0.294358   0.071040  -0.023424   0.075473
    30  H   -0.009137  -0.002321   0.071040   0.145333  -0.125049   0.002614
    31  C    0.016635   0.002447  -0.000717  -0.009137   0.002243  -0.001287
    32  H    0.002447   0.000173   0.010422  -0.002321   0.000084  -0.000072
    33  C   -0.002458   0.001329   0.024147   0.002361  -0.001261  -0.000044
    34  C   -0.000202   0.000013  -0.001730   0.000081   0.000013   0.000000
    35  H   -0.000004  -0.000000  -0.000063   0.000004   0.000002   0.000000
    36  C    0.000083  -0.000003  -0.000517  -0.000006   0.000003   0.000000
    37  H   -0.000004   0.000000   0.000017  -0.000000  -0.000000  -0.000000
    38  C    0.001682  -0.000110   0.000050   0.000449   0.000053   0.000001
    39  H    0.003229  -0.000022  -0.000396   0.000023   0.000009   0.000000
              19         20         21         22         23         24
     1  Ni  -0.003928  -0.000328  -0.000201  -0.000524  -0.000328  -0.000524
     2  N    0.000256   0.000106   0.000006  -0.000003   0.000028  -0.000000
     3  N   -0.069917   0.022593  -0.002059  -0.000859   0.019166  -0.000155
     4  N   -0.007977   0.019166   0.002553  -0.000155   0.022593  -0.000859
     5  N    0.000023   0.000028  -0.000001  -0.000000   0.000106  -0.000003
     6  C    0.000036  -0.000004  -0.000001  -0.000000  -0.000005  -0.000000
     7  H   -0.000001  -0.000000  -0.000000   0.000000  -0.000000  -0.000000
     8  C   -0.000013   0.000000   0.000000   0.000000  -0.000000   0.000000
     9  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C   -0.000334  -0.000020  -0.000005  -0.000001  -0.000008  -0.000000
    11  H   -0.000017  -0.000003  -0.000000  -0.000000  -0.000001   0.000000
    12  C    0.002080  -0.000373  -0.000264   0.000025   0.000324   0.000002
    13  C    0.012495   0.012731   0.001844  -0.001793   0.005324  -0.000116
    14  H    0.005786   0.003495   0.001053  -0.001067   0.001431  -0.000035
    15  C    0.279946  -0.055923   0.012496   0.026910  -0.131280   0.020585
    16  H   -0.007683  -0.022590  -0.044181   0.003446  -0.042039   0.004098
    17  C    0.121158   0.336414   0.032294   0.118761  -0.069248  -0.008671
    18  H   -0.159721  -0.085382  -0.020169  -0.006399   0.006446  -0.003315
    19  H    0.752087  -0.002634  -0.003037   0.018120  -0.011098  -0.002283
    20  C   -0.002634   4.637869   0.305098   0.215891   0.405803   0.040455
    21  H   -0.003037   0.305098   0.589632  -0.087194   0.027591  -0.028873
    22  H    0.018120   0.215891  -0.087194   0.918271   0.040455   0.025052
    23  C   -0.011098   0.405803   0.027591   0.040455   4.637869   0.215891
    24  H   -0.002283   0.040455  -0.028873   0.025052   0.215891   0.918271
    25  H   -0.001594   0.027591   0.004229  -0.028873   0.305098  -0.087194
    26  C   -0.013228  -0.069248   0.003235  -0.008671   0.336414   0.118761
    27  H    0.001049  -0.011098  -0.001594  -0.002283  -0.002634   0.018120
    28  H   -0.002006   0.006446   0.001017  -0.003315  -0.085382  -0.006399
    29  C   -0.021979  -0.131280  -0.036531   0.020585  -0.055923   0.026910
    30  H    0.004659  -0.042039  -0.007491   0.004098  -0.022590   0.003446
    31  C   -0.000409   0.005324   0.000916  -0.000116   0.012731  -0.001793
    32  H   -0.000047   0.001431   0.000154  -0.000035   0.003495  -0.001067
    33  C    0.000123   0.000324  -0.000019   0.000002  -0.000373   0.000025
    34  C    0.000000  -0.000008  -0.000000  -0.000000  -0.000020  -0.000001
    35  H    0.000000  -0.000001  -0.000000   0.000000  -0.000003  -0.000000
    36  C   -0.000000  -0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  C   -0.000000  -0.000005  -0.000000  -0.000000  -0.000004  -0.000000
    39  H    0.000000  -0.000000  -0.000000  -0.000000  -0.000000   0.000000
              25         26         27         28         29         30
     1  Ni  -0.000201  -0.037789  -0.003928   0.001949  -0.135131   0.075561
     2  N   -0.000001   0.000113   0.000023  -0.000028  -0.002520  -0.000208
     3  N    0.002553   0.011458  -0.007977   0.001746  -0.057987  -0.071456
     4  N   -0.002059   0.020999  -0.069917   0.035467  -0.318720  -0.096042
     5  N    0.000006  -0.003061   0.000256  -0.000798  -0.016564   0.000415
     6  C   -0.000000   0.000053  -0.000000   0.000001   0.000050   0.000449
     7  H   -0.000000   0.000009   0.000000   0.000000  -0.000396   0.000023
     8  C    0.000000   0.000003  -0.000000   0.000000  -0.000517  -0.000006
     9  H    0.000000  -0.000000  -0.000000  -0.000000   0.000017  -0.000000
    10  C   -0.000000   0.000013   0.000000   0.000000  -0.001730   0.000081
    11  H   -0.000000   0.000002   0.000000   0.000000  -0.000063   0.000004
    12  C   -0.000019  -0.001261   0.000123  -0.000044   0.024147   0.002361
    13  C    0.000916   0.002243  -0.000409  -0.001287  -0.000717  -0.009137
    14  H    0.000154   0.000084  -0.000047  -0.000072   0.010422  -0.002321
    15  C   -0.036531  -0.023424  -0.021979   0.075473  -0.294358   0.071040
    16  H   -0.007491  -0.125049   0.004659   0.002614   0.071040   0.145333
    17  C    0.003235   0.019815  -0.013228   0.012927  -0.023424  -0.125049
    18  H    0.001017   0.012927  -0.002006  -0.000197   0.075473   0.002614
    19  H   -0.001594  -0.013228   0.001049  -0.002006  -0.021979   0.004659
    20  C    0.027591  -0.069248  -0.011098   0.006446  -0.131280  -0.042039
    21  H    0.004229   0.003235  -0.001594   0.001017  -0.036531  -0.007491
    22  H   -0.028873  -0.008671  -0.002283  -0.003315   0.020585   0.004098
    23  C    0.305098   0.336414  -0.002634  -0.085382  -0.055923  -0.022590
    24  H   -0.087194   0.118761   0.018120  -0.006399   0.026910   0.003446
    25  H    0.589632   0.032294  -0.003037  -0.020169   0.012496  -0.044181
    26  C    0.032294   5.054050   0.121158   0.254986   0.073317  -0.168941
    27  H   -0.003037   0.121158   0.752087  -0.159721   0.279946  -0.007683
    28  H   -0.020169   0.254986  -0.159721   1.247989  -0.050955   0.047627
    29  C    0.012496   0.073317   0.279946  -0.050955   7.657872  -0.265383
    30  H   -0.044181  -0.168941  -0.007683   0.047627  -0.265383   1.749296
    31  C    0.001844   0.000139   0.012495  -0.053608  -0.373537  -0.060982
    32  H    0.001053  -0.058771   0.005786  -0.045661  -0.259675  -0.015378
    33  C   -0.000264  -0.002101   0.002080   0.010644  -0.026231   0.021987
    34  C   -0.000005   0.001081  -0.000334   0.000849   0.013943   0.000154
    35  H   -0.000000   0.000245  -0.000017   0.000054   0.001628   0.000054
    36  C    0.000000   0.000157  -0.000013   0.000027  -0.002682   0.000254
    37  H    0.000000  -0.000011   0.000000  -0.000001  -0.000000  -0.000002
    38  C   -0.000001  -0.000058   0.000036  -0.000032  -0.000389  -0.000884
    39  H   -0.000000   0.000030  -0.000001   0.000002  -0.000288   0.000007
              31         32         33         34         35         36
     1  Ni  -0.091379   0.022419  -0.008841   0.029007   0.004770  -0.040291
     2  N   -0.018393   0.001038   0.018997   0.002972  -0.000106   0.003284
     3  N    0.065585  -0.013159  -0.057214  -0.000076   0.000081   0.000596
     4  N    0.005213  -0.418374  -0.127758   0.093337   0.006255   0.015069
     5  N    0.144354   0.116774   0.054002  -0.265403  -0.057498  -0.050035
     6  C    0.001682  -0.000110  -0.007085   0.000396   0.000000   0.006753
     7  H    0.003229  -0.000022   0.008847   0.000367   0.000011  -0.014000
     8  C    0.000083  -0.000003  -0.000899  -0.000004  -0.000000   0.000019
     9  H   -0.000004   0.000000  -0.000030   0.000003  -0.000000   0.000015
    10  C   -0.000202   0.000013   0.000024   0.000044  -0.000000  -0.000004
    11  H   -0.000004  -0.000000   0.000005  -0.000000   0.000000  -0.000000
    12  C   -0.002458   0.001329   0.009391   0.000024   0.000005  -0.000899
    13  C    0.016635   0.002447  -0.002458  -0.000202  -0.000004   0.000083
    14  H    0.002447   0.000173   0.001329   0.000013  -0.000000  -0.000003
    15  C   -0.000717   0.010422   0.024147  -0.001730  -0.000063  -0.000517
    16  H   -0.009137  -0.002321   0.002361   0.000081   0.000004  -0.000006
    17  C    0.002243   0.000084  -0.001261   0.000013   0.000002   0.000003
    18  H   -0.001287  -0.000072  -0.000044   0.000000   0.000000   0.000000
    19  H   -0.000409  -0.000047   0.000123   0.000000   0.000000  -0.000000
    20  C    0.005324   0.001431   0.000324  -0.000008  -0.000001  -0.000000
    21  H    0.000916   0.000154  -0.000019  -0.000000  -0.000000   0.000000
    22  H   -0.000116  -0.000035   0.000002  -0.000000   0.000000   0.000000
    23  C    0.012731   0.003495  -0.000373  -0.000020  -0.000003   0.000000
    24  H   -0.001793  -0.001067   0.000025  -0.000001  -0.000000   0.000000
    25  H    0.001844   0.001053  -0.000264  -0.000005  -0.000000   0.000000
    26  C    0.000139  -0.058771  -0.002101   0.001081   0.000245   0.000157
    27  H    0.012495   0.005786   0.002080  -0.000334  -0.000017  -0.000013
    28  H   -0.053608  -0.045661   0.010644   0.000849   0.000054   0.000027
    29  C   -0.373537  -0.259675  -0.026231   0.013943   0.001628  -0.002682
    30  H   -0.060982  -0.015378   0.021987   0.000154   0.000054   0.000254
    31  C    8.959854   0.539480  -1.938826  -0.948655  -0.157560  -0.017891
    32  H    0.539480   2.232799  -0.702220  -0.314199  -0.070597   0.007162
    33  C   -1.938826  -0.702220   8.761599  -0.777978  -0.013061   0.731399
    34  C   -0.948655  -0.314199  -0.777978   8.452807   0.602491  -0.828151
    35  H   -0.157560  -0.070597  -0.013061   0.602491   0.879431  -0.078109
    36  C   -0.017891   0.007162   0.731399  -0.828151  -0.078109   7.492274
    37  H    0.024006   0.002573  -0.000726  -0.177463  -0.008832   0.273865
    38  C   -0.016774   0.031382  -0.762081   0.245318  -0.005218  -0.881559
    39  H    0.029272  -0.001900   0.173445   0.087645   0.007032  -0.711705
              37         38         39
     1  Ni   0.003346  -0.064446   0.047942
     2  N    0.000256   0.036296  -0.011647
     3  N   -0.000024  -0.004604   0.001856
     4  N   -0.001075  -0.027563   0.007216
     5  N    0.009840   0.631721   0.021316
     6  C    0.000316   0.025071  -0.034587
     7  H   -0.000778  -0.034587   0.089626
     8  C    0.000015   0.006753  -0.014000
     9  H    0.000001   0.000316  -0.000778
    10  C    0.000003   0.000396   0.000367
    11  H   -0.000000   0.000000   0.000011
    12  C   -0.000030  -0.007085   0.008847
    13  C   -0.000004   0.001682   0.003229
    14  H    0.000000  -0.000110  -0.000022
    15  C    0.000017   0.000050  -0.000396
    16  H   -0.000000   0.000449   0.000023
    17  C   -0.000000   0.000053   0.000009
    18  H   -0.000000   0.000001   0.000000
    19  H   -0.000000  -0.000000   0.000000
    20  C    0.000000  -0.000005  -0.000000
    21  H    0.000000  -0.000000  -0.000000
    22  H    0.000000  -0.000000  -0.000000
    23  C    0.000000  -0.000004  -0.000000
    24  H    0.000000  -0.000000   0.000000
    25  H    0.000000  -0.000001  -0.000000
    26  C   -0.000011  -0.000058   0.000030
    27  H    0.000000   0.000036  -0.000001
    28  H   -0.000001  -0.000032   0.000002
    29  C   -0.000000  -0.000389  -0.000288
    30  H   -0.000002  -0.000884   0.000007
    31  C    0.024006  -0.016774   0.029272
    32  H    0.002573   0.031382  -0.001900
    33  C   -0.000726  -0.762081   0.173445
    34  C   -0.177463   0.245318   0.087645
    35  H   -0.008832  -0.005218   0.007032
    36  C    0.273865  -0.881559  -0.711705
    37  H    0.914242   0.129021  -0.046547
    38  C    0.129021   6.217900  -0.099647
    39  H   -0.046547  -0.099647   1.972902
 Mulliken charges:
               1
     1  Ni   0.381510
     2  N   -0.355832
     3  N   -0.215137
     4  N   -0.215137
     5  N   -0.355832
     6  C    0.578601
     7  H   -0.529258
     8  C    0.094903
     9  H   -0.122009
    10  C   -0.216314
    11  H   -0.110994
    12  C    0.608735
    13  C   -0.133802
    14  H   -0.076406
    15  C   -0.190866
    16  H   -0.189690
    17  C    0.448028
    18  H   -0.270146
    19  H    0.110087
    20  C    0.380169
    21  H    0.249503
    22  H   -0.250329
    23  C    0.380169
    24  H   -0.250329
    25  H    0.249503
    26  C    0.448028
    27  H    0.110087
    28  H   -0.270146
    29  C   -0.190866
    30  H   -0.189690
    31  C   -0.133802
    32  H   -0.076406
    33  C    0.608735
    34  C   -0.216314
    35  H   -0.110994
    36  C    0.094903
    37  H   -0.122009
    38  C    0.578601
    39  H   -0.529258
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  Ni   0.381510
     2  N   -0.355832
     3  N   -0.215137
     4  N   -0.215137
     5  N   -0.355832
     6  C    0.049342
     8  C   -0.027106
    10  C   -0.327308
    12  C    0.608735
    13  C   -0.210208
    15  C   -0.380556
    17  C    0.287969
    20  C    0.379343
    23  C    0.379343
    26  C    0.287969
    29  C   -0.380556
    31  C   -0.210208
    33  C    0.608735
    34  C   -0.327308
    36  C   -0.027106
    38  C    0.049342
 Electronic spatial extent (au):  <R**2>=           6520.4655
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0000    Y=             -0.0000    Z=             -5.9954  Tot=              5.9954
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -135.8641   YY=           -125.5180   ZZ=           -118.9274
   XY=              0.8594   XZ=             -0.0000   YZ=             -0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -9.0943   YY=              1.2519   ZZ=              7.8424
   XY=              0.8594   XZ=             -0.0000   YZ=             -0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0000  YYY=              0.0000  ZZZ=             -4.4165  XYY=             -0.0000
  XXY=              0.0000  XXZ=            -15.2524  XZZ=              0.0000  YZZ=             -0.0000
  YYZ=            -28.1707  XYZ=             -2.5402
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -215.5896 YYYY=          -3545.2413 ZZZZ=          -4794.8438 XXXY=             83.9485
 XXXZ=              0.0000 YYYX=             64.3839 YYYZ=             -0.0000 ZZZX=              0.0000
 ZZZY=             -0.0000 XXYY=           -734.7480 XXZZ=           -919.5913 YYZZ=          -1459.1293
 XXYZ=             -0.0000 YYXZ=              0.0000 ZZXY=             12.7364
 N-N= 2.160815517152D+03 E-N=-9.865875986479D+03  KE= 2.334417165323D+03
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Sep  6 14:40:50 2021, MaxMem=  8589934592 cpu:               6.3 elap:               1.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        = 5.94251399D-15 1.49358537D-13-2.19508104D+00
 Polarizability= 1.33441883D+02-8.65866184D+00 2.96385123D+02
                 1.57723984D-08 9.90178767D-07 3.31180958D+02
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 2     -0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 3     -0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 4      0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 5      0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 6      0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000        0.0000   -0.0000       -5.4083   -5.4090
 2      0.0000    0.0000        0.0000   -0.0000       87.9194   87.8989
 3      5.4083    5.4090     -115.8282 -115.8207        0.0000    0.0000
 4     -0.0000    0.0000        0.0000    0.0000        5.4060    5.4090
 5     27.9088   27.9218       -5.4060   -5.4090       -0.0000   -0.0000
 6     -0.0000   -0.0000       -0.0000    0.0000        0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -0.0000    0.0000      -16.2270  -16.2270
 2     -0.0000    0.0000       -0.0000    0.0000      -16.2270  -16.2270
 3     -0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 4     -0.0000    0.0000       -0.0000   -0.0000      263.6966  263.6966
 5     16.2270   16.2270     -347.4620 -347.4620       -0.0000    0.0000
 6     83.7654   83.7654      -16.2270  -16.2270        0.0000   -0.0000
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000        0.0000    0.0000       21.4514   21.6360
 2     -0.0000   -0.0000        0.0000    0.0000     -351.4090 -351.5954
 3    -21.4851  -21.6360      463.3435  463.2826        0.0000   -0.0000
 4      0.0000   -0.0000        0.0000    0.0000      -21.4361  -21.6360
 5   -112.7487 -111.6872       21.8893   21.6360       -0.0000    0.0000
 6      0.0000    0.0000        0.0000   -0.0000        0.2815    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000       -0.0000    0.0000      190.6074  190.2993
 2     -0.0000   -0.0000        0.0000   -0.0000      257.4695  258.6677
 3   -185.3435 -190.2993      -42.7975  -40.5953        0.0000    0.0000
 4     -0.0000    0.0000        0.0000    0.0000     -205.9820 -190.2993
 5   -235.2163 -218.0723      241.6676  190.2993        0.0000    0.0000
 6      0.0000   -0.0000       -0.0000   -0.0000      -10.7536    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000        0.0000   -0.0000     -668.2133 -669.1675
 2      0.0000   -0.0000        0.0000   -0.0000     -668.2770 -669.1675
 3     -0.0000   -0.0000       -0.0000   -0.0000     -487.0350 -487.5800
 4      0.0000    0.0000        0.0000    0.0000        0.0326   -2.5151
 5    185.4896  181.5876     -124.4933 -120.9400        0.0000   -0.0000
 6    123.4571  123.4551     -180.6268 -181.5876       -0.0000   -0.0000
 Full mass-weighted force constant matrix:
 Low frequencies ---   -3.4568    0.0068    0.0070    0.0075    0.5431    5.1019
 Low frequencies ---   48.9603   55.8029   70.3860
 Diagonal vibrational polarizability:
       28.4089659      15.0434278      27.8453606
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   18796.99
                      1                      2                      3
                      B                      A                      B
 Frequencies --     48.9601                55.8029                70.3859
 Red. masses --      6.0008                 3.6632                 4.0167
 Frc consts  --      0.0085                 0.0067                 0.0117
 IR Inten    --      1.2377                 0.1008                 0.0909
 RamAct Fr= 1--      2.5858                 2.1514                 7.5319
  Dep-P Fr= 1--      0.7500                 0.7426                 0.7500
  Dep-U Fr= 1--      0.8571                 0.8523                 0.8571
 Alpha2 Fr= 1--      0.0000                 0.0003                 0.0000
 Beta2  Fr= 1--      0.3694                 0.3056                 1.0760
 AlphaG Fr= 1--     -0.0000                 0.0943                -0.0000
 Gamma2 Fr= 1--      9.2249                18.2802                -1.4969
 Delta2 Fr= 1--     -0.8786                 4.0313                -0.1382
 Raman1 Fr= 1--      10.343                  8.605                 30.127
 ROA1   Fr= 1--     857.474               1883.896               -148.128
 CID1   Fr= 1--      82.902                218.920                 -4.917
 Raman2 Fr= 1--       4.433                  3.667                 12.912
 ROA2   Fr= 1--     228.426                406.474                -34.821
 CID2   Fr= 1--      51.531                110.844                 -2.697
 Raman3 Fr= 1--       8.866                  7.334                 25.824
 ROA3   Fr= 1--     857.474               1883.896               -148.128
 CID3   Fr= 1--      96.719                256.866                 -5.736
 RC180  Fr= 1--       0.714                  0.705                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.18   0.00  -0.00     0.00   0.00   0.01    -0.03  -0.00  -0.00
     2   7     0.09   0.00  -0.00    -0.01   0.00  -0.00    -0.06  -0.00  -0.00
     3   7     0.13  -0.00   0.00     0.09  -0.00   0.01     0.09  -0.00  -0.00
     4   7     0.13  -0.00  -0.00    -0.09   0.00   0.01     0.09  -0.00   0.00
     5   7     0.09   0.00   0.00     0.01  -0.00  -0.00    -0.06  -0.00   0.00
     6   6     0.00  -0.00  -0.01    -0.14   0.00  -0.01    -0.17  -0.00  -0.01
     7   1     0.07  -0.00  -0.01    -0.22   0.00  -0.01    -0.31  -0.01  -0.02
     8   6    -0.19  -0.01  -0.02    -0.17   0.00  -0.02    -0.07   0.00  -0.01
     9   1    -0.29  -0.02  -0.03    -0.26   0.00  -0.03    -0.12   0.00  -0.02
    10   6    -0.22  -0.01  -0.02    -0.05   0.00  -0.01     0.11   0.00  -0.00
    11   1    -0.36  -0.02  -0.03    -0.03   0.00  -0.02     0.23   0.01  -0.00
    12   6    -0.04  -0.01  -0.01     0.05   0.00  -0.00     0.11   0.00   0.00
    13   6    -0.03  -0.00  -0.01     0.11  -0.00  -0.00     0.18  -0.00   0.01
    14   1    -0.16  -0.00  -0.02     0.14  -0.01  -0.00     0.28  -0.00   0.01
    15   6     0.05   0.01  -0.02     0.07  -0.03   0.01     0.06   0.00  -0.01
    16   1     0.05   0.01  -0.08     0.05  -0.14   0.04     0.06   0.01  -0.07
    17   6    -0.03   0.01   0.02     0.18   0.02   0.00    -0.03   0.00   0.02
    18   1    -0.03   0.01  -0.02     0.29  -0.04   0.01    -0.02  -0.00  -0.02
    19   1    -0.03   0.02   0.10     0.19   0.15  -0.01    -0.02   0.02   0.12
    20   6    -0.14   0.02  -0.02     0.09  -0.04   0.01    -0.15   0.01  -0.02
    21   1    -0.14   0.02  -0.11     0.09  -0.18   0.02    -0.16   0.01  -0.13
    22   1    -0.21   0.02   0.01     0.17   0.01   0.01    -0.23   0.01   0.02
    23   6    -0.14   0.02   0.02    -0.09   0.04   0.01    -0.15   0.01   0.02
    24   1    -0.21   0.02  -0.01    -0.17  -0.01   0.01    -0.23   0.01  -0.02
    25   1    -0.14   0.02   0.11    -0.09   0.18   0.02    -0.16   0.01   0.13
    26   6    -0.03   0.01  -0.02    -0.18  -0.02   0.00    -0.03   0.00  -0.02
    27   1    -0.03   0.02  -0.10    -0.19  -0.15  -0.01    -0.02   0.02  -0.12
    28   1    -0.03   0.01   0.02    -0.29   0.04   0.01    -0.02  -0.00   0.02
    29   6     0.05   0.01   0.02    -0.07   0.03   0.01     0.06   0.00   0.01
    30   1     0.05   0.01   0.08    -0.05   0.14   0.04     0.06   0.01   0.07
    31   6    -0.03  -0.00   0.01    -0.11   0.00  -0.00     0.18  -0.00  -0.01
    32   1    -0.16  -0.00   0.02    -0.14   0.01  -0.00     0.28  -0.00  -0.01
    33   6    -0.04  -0.01   0.01    -0.05  -0.00  -0.00     0.11   0.00  -0.00
    34   6    -0.22  -0.01   0.02     0.05  -0.00  -0.01     0.11   0.00   0.00
    35   1    -0.36  -0.02   0.03     0.03  -0.00  -0.02     0.23   0.01   0.00
    36   6    -0.19  -0.01   0.02     0.17  -0.00  -0.02    -0.07   0.00   0.01
    37   1    -0.29  -0.02   0.03     0.26  -0.00  -0.03    -0.12   0.00   0.02
    38   6     0.00  -0.00   0.01     0.14  -0.00  -0.01    -0.17  -0.00   0.01
    39   1     0.07  -0.00   0.01     0.22  -0.00  -0.01    -0.31  -0.01   0.02
                      4                      5                      6
                      A                      A                      B
 Frequencies --     97.7355               124.9903               151.4999
 Red. masses --      3.4163                 5.2791                 4.4281
 Frc consts  --      0.0192                 0.0486                 0.0599
 IR Inten    --      0.2293                 0.0203                 1.2556
 RamAct Fr= 1--      1.7993                18.8727                 1.1649
  Dep-P Fr= 1--      0.7461                 0.3350                 0.7500
  Dep-U Fr= 1--      0.8546                 0.5018                 0.8571
 Alpha2 Fr= 1--      0.0001                 0.1739                 0.0000
 Beta2  Fr= 1--      0.2563                 1.5785                 0.1664
 AlphaG Fr= 1--      0.1060               -42.6025                -0.0000
 Gamma2 Fr= 1--     15.3841              -146.6339                -0.5985
 Delta2 Fr= 1--     -0.2821                 1.2297                 1.2885
 Raman1 Fr= 1--       7.197                 75.491                  4.659
 ROA1   Fr= 1--    1467.845             -14037.504                -16.227
 CID1   Fr= 1--     203.944               -185.950                 -3.483
 Raman2 Fr= 1--       3.075                 18.942                  1.997
 ROA2   Fr= 1--     371.474              -3529.051                -24.673
 CID2   Fr= 1--     120.795               -186.310                -12.356
 Raman3 Fr= 1--       6.151                 37.884                  3.994
 ROA3   Fr= 1--    1467.845             -14037.504                -16.227
 CID3   Fr= 1--     238.654               -370.542                 -4.063
 RC180  Fr= 1--       0.709                  0.004                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00   0.00   0.02     0.00   0.00   0.07     0.02   0.04   0.00
     2   7     0.03   0.02   0.00    -0.00   0.11   0.03     0.13   0.01   0.02
     3   7     0.00  -0.01   0.01     0.01  -0.02   0.03    -0.08   0.06  -0.01
     4   7    -0.00   0.01   0.01    -0.01   0.02   0.03    -0.08   0.06   0.01
     5   7    -0.03  -0.02   0.00     0.00  -0.11   0.03     0.13   0.01  -0.02
     6   6     0.15   0.05   0.01    -0.04   0.21  -0.00    -0.04  -0.04   0.02
     7   1     0.29   0.07   0.03    -0.06   0.27   0.05    -0.08  -0.07  -0.01
     8   6     0.07   0.05  -0.02    -0.03   0.23  -0.10    -0.12  -0.05   0.06
     9   1     0.14   0.07  -0.02    -0.05   0.29  -0.15    -0.25  -0.08   0.07
    10   6    -0.10   0.02  -0.04     0.02   0.13  -0.14     0.00  -0.00   0.08
    11   1    -0.19   0.01  -0.06     0.03   0.11  -0.22    -0.03   0.01   0.11
    12   6    -0.12   0.01  -0.02     0.03   0.06  -0.05     0.15   0.03   0.05
    13   6    -0.12  -0.01  -0.02     0.03  -0.00  -0.03     0.06   0.06   0.03
    14   1    -0.20  -0.01  -0.03     0.04  -0.04  -0.06     0.09   0.07   0.05
    15   6     0.03  -0.02   0.02    -0.01  -0.00   0.02    -0.11   0.03  -0.02
    16   1     0.03  -0.07   0.07    -0.01   0.02  -0.01    -0.11   0.02  -0.02
    17   6     0.14   0.01   0.00    -0.07  -0.01   0.04    -0.09  -0.06  -0.09
    18   1     0.25  -0.03   0.01    -0.12   0.02   0.04    -0.15  -0.03  -0.12
    19   1     0.16   0.13  -0.03    -0.08  -0.06   0.07    -0.10  -0.13  -0.19
    20   6     0.09  -0.04   0.02    -0.05   0.02   0.03     0.08  -0.13  -0.00
    21   1     0.09  -0.18   0.05    -0.05   0.10   0.01     0.09  -0.13   0.15
    22   1     0.18   0.01   0.00    -0.11  -0.00   0.04     0.20  -0.18  -0.08
    23   6    -0.09   0.04   0.02     0.05  -0.02   0.03     0.08  -0.13   0.00
    24   1    -0.18  -0.01   0.00     0.11   0.00   0.04     0.20  -0.18   0.08
    25   1    -0.09   0.18   0.05     0.05  -0.10   0.01     0.09  -0.13  -0.15
    26   6    -0.14  -0.01   0.00     0.07   0.01   0.04    -0.09  -0.06   0.09
    27   1    -0.16  -0.13  -0.03     0.08   0.06   0.07    -0.10  -0.13   0.19
    28   1    -0.25   0.03   0.01     0.12  -0.02   0.04    -0.15  -0.03   0.12
    29   6    -0.03   0.02   0.02     0.01   0.00   0.02    -0.11   0.03   0.02
    30   1    -0.03   0.07   0.07     0.01  -0.02  -0.01    -0.11   0.02   0.02
    31   6     0.12   0.01  -0.02    -0.03   0.00  -0.03     0.06   0.06  -0.03
    32   1     0.20   0.01  -0.03    -0.04   0.04  -0.06     0.09   0.07  -0.05
    33   6     0.12  -0.01  -0.02    -0.03  -0.06  -0.05     0.15   0.03  -0.05
    34   6     0.10  -0.02  -0.04    -0.02  -0.13  -0.14     0.00  -0.00  -0.08
    35   1     0.19  -0.01  -0.06    -0.03  -0.11  -0.22    -0.03   0.01  -0.11
    36   6    -0.07  -0.05  -0.02     0.03  -0.23  -0.10    -0.12  -0.05  -0.06
    37   1    -0.14  -0.07  -0.02     0.05  -0.29  -0.15    -0.25  -0.08  -0.07
    38   6    -0.15  -0.05   0.01     0.04  -0.21  -0.00    -0.04  -0.04  -0.02
    39   1    -0.29  -0.07   0.03     0.06  -0.27   0.05    -0.08  -0.07   0.01
                      7                      8                      9
                      A                      B                      B
 Frequencies --    153.4444               166.3691               213.9594
 Red. masses --      5.1229                 4.2609                 3.5944
 Frc consts  --      0.0711                 0.0695                 0.0969
 IR Inten    --      0.2152                 0.9646                 0.1998
 RamAct Fr= 1--      5.2681                 0.4905                 0.0109
  Dep-P Fr= 1--      0.6802                 0.7500                 0.7500
  Dep-U Fr= 1--      0.8097                 0.8571                 0.8571
 Alpha2 Fr= 1--      0.0065                 0.0000                 0.0000
 Beta2  Fr= 1--      0.7109                 0.0701                 0.0016
 AlphaG Fr= 1--     -1.8055                -0.0000                -0.0000
 Gamma2 Fr= 1--    -10.8904                -0.5970                -2.8570
 Delta2 Fr= 1--     -0.1668                -0.0722                -0.0828
 Raman1 Fr= 1--      21.072                  1.962                  0.044
 ROA1   Fr= 1--   -1050.817                -59.626               -276.924
 CID1   Fr= 1--     -49.867                -30.389              -6363.977
 Raman2 Fr= 1--       8.531                  0.841                  0.019
 ROA2   Fr= 1--    -260.035                -13.751                -67.906
 CID2   Fr= 1--     -30.481                -16.353              -3641.287
 Raman3 Fr= 1--      17.062                  1.682                  0.037
 ROA3   Fr= 1--   -1050.817                -59.626               -276.924
 CID3   Fr= 1--     -61.588                -35.454              -7424.640
 RC180  Fr= 1--       0.619                  0.714                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00  -0.00     0.01  -0.05  -0.00     0.10   0.01   0.00
     2   7     0.27  -0.00   0.01     0.09  -0.01  -0.01    -0.14  -0.00  -0.01
     3   7     0.12  -0.00   0.00    -0.06  -0.07   0.01     0.10   0.01   0.00
     4   7    -0.12   0.00   0.00    -0.06  -0.07  -0.01     0.10   0.01  -0.00
     5   7    -0.27   0.00   0.01     0.09  -0.01   0.01    -0.14  -0.00   0.01
     6   6     0.15  -0.02   0.00    -0.02   0.04  -0.03    -0.08  -0.00  -0.00
     7   1     0.26  -0.01   0.01    -0.05   0.08   0.00    -0.13  -0.01  -0.00
     8   6    -0.12  -0.03  -0.00    -0.07   0.05  -0.08     0.06   0.00   0.01
     9   1    -0.25  -0.04  -0.01    -0.15   0.08  -0.11     0.13   0.00   0.01
    10   6    -0.15  -0.03  -0.00     0.01   0.00  -0.10     0.06   0.00   0.01
    11   1    -0.34  -0.03  -0.01    -0.00  -0.01  -0.14     0.15   0.01   0.02
    12   6     0.10  -0.01   0.00     0.10  -0.02  -0.04    -0.08  -0.00   0.00
    13   6     0.06  -0.00  -0.00     0.04  -0.06  -0.03    -0.04   0.00  -0.00
    14   1    -0.03  -0.00  -0.01     0.05  -0.09  -0.06    -0.12   0.01  -0.00
    15   6     0.02  -0.01  -0.01    -0.10  -0.05   0.02    -0.04   0.01  -0.03
    16   1     0.01  -0.02  -0.09    -0.10  -0.07  -0.01    -0.05   0.02  -0.13
    17   6    -0.06  -0.01   0.01    -0.08   0.04   0.09    -0.15  -0.03  -0.01
    18   1    -0.11   0.02   0.00    -0.14   0.07   0.23    -0.32   0.05   0.01
    19   1    -0.07  -0.06   0.06    -0.09  -0.03   0.02    -0.18  -0.23  -0.07
    20   6    -0.07   0.03  -0.01     0.08   0.18   0.07     0.08   0.01   0.04
    21   1    -0.07   0.13  -0.06     0.09   0.21   0.20     0.09   0.03   0.24
    22   1    -0.15  -0.00   0.01     0.17   0.23   0.06     0.22  -0.00  -0.02
    23   6     0.07  -0.03  -0.01     0.08   0.18  -0.07     0.08   0.01  -0.04
    24   1     0.15   0.00   0.01     0.17   0.23  -0.06     0.22  -0.00   0.02
    25   1     0.07  -0.13  -0.06     0.09   0.21  -0.20     0.09   0.03  -0.24
    26   6     0.06   0.01   0.01    -0.08   0.04  -0.09    -0.15  -0.03   0.01
    27   1     0.07   0.06   0.06    -0.09  -0.03  -0.02    -0.18  -0.23   0.07
    28   1     0.11  -0.02   0.00    -0.14   0.07  -0.23    -0.32   0.05  -0.01
    29   6    -0.02   0.01  -0.01    -0.10  -0.05  -0.02    -0.04   0.01   0.03
    30   1    -0.01   0.02  -0.09    -0.10  -0.07   0.01    -0.05   0.02   0.13
    31   6    -0.06   0.00  -0.00     0.04  -0.06   0.03    -0.04   0.00   0.00
    32   1     0.03   0.00  -0.01     0.05  -0.09   0.06    -0.12   0.01   0.00
    33   6    -0.10   0.01   0.00     0.10  -0.02   0.04    -0.08  -0.00  -0.00
    34   6     0.15   0.03  -0.00     0.01   0.00   0.10     0.06   0.00  -0.01
    35   1     0.34   0.03  -0.01    -0.00  -0.01   0.14     0.15   0.01  -0.02
    36   6     0.12   0.03  -0.00    -0.07   0.05   0.08     0.06   0.00  -0.01
    37   1     0.25   0.04  -0.01    -0.15   0.08   0.11     0.13   0.00  -0.01
    38   6    -0.15   0.02   0.00    -0.02   0.04   0.03    -0.08  -0.00   0.00
    39   1    -0.26   0.01   0.01    -0.05   0.08  -0.00    -0.13  -0.01   0.00
                     10                     11                     12
                      B                      A                      B
 Frequencies --    254.3723               258.4262               274.7929
 Red. masses --      5.7017                 4.0730                 3.4535
 Frc consts  --      0.2174                 0.1603                 0.1536
 IR Inten    --      3.4473                 2.0117                 0.0815
 RamAct Fr= 1--      7.0091                 7.7267                 1.0735
  Dep-P Fr= 1--      0.7500                 0.1690                 0.7500
  Dep-U Fr= 1--      0.8571                 0.2891                 0.8571
 Alpha2 Fr= 1--      0.0000                 0.1138                 0.0000
 Beta2  Fr= 1--      1.0013                 0.3723                 0.1534
 AlphaG Fr= 1--     -0.0000                -9.6813                -0.0000
 Gamma2 Fr= 1--     39.7300              -123.0326               -54.1742
 Delta2 Fr= 1--      0.2195                 1.5936                -0.6764
 Raman1 Fr= 1--      28.036                 30.907                  4.294
 ROA1   Fr= 1--    3821.106             -11760.133              -5222.367
 CID1   Fr= 1--     136.292               -380.503              -1216.242
 Raman2 Fr= 1--      12.016                  4.468                  1.840
 ROA2   Fr= 1--     951.765              -2965.531              -1294.769
 CID2   Fr= 1--      79.211               -663.710               -703.593
 Raman3 Fr= 1--      24.031                  8.936                  3.680
 ROA3   Fr= 1--    3821.106             -11760.133              -5222.367
 CID3   Fr= 1--     159.007              -1316.007              -1418.949
 RC180  Fr= 1--       0.714                 -0.422                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.01  -0.06  -0.00     0.00  -0.00   0.00     0.11  -0.01  -0.00
     2   7    -0.00  -0.01   0.21    -0.12  -0.02  -0.01    -0.03  -0.00   0.01
     3   7     0.01  -0.03   0.05     0.22  -0.02   0.01    -0.12  -0.01   0.00
     4   7     0.01  -0.03  -0.05    -0.22   0.02   0.01    -0.12  -0.01  -0.00
     5   7    -0.00  -0.01  -0.21     0.12   0.02  -0.01    -0.03  -0.00  -0.01
     6   6    -0.00   0.16   0.19     0.00  -0.02  -0.01    -0.11   0.00   0.00
     7   1     0.01   0.27   0.30     0.05  -0.02  -0.00    -0.21   0.01   0.00
     8   6    -0.01   0.18   0.05     0.07  -0.02  -0.01    -0.01   0.01  -0.00
     9   1    -0.02   0.28  -0.01     0.16  -0.01  -0.00    -0.02   0.01  -0.01
    10   6    -0.02   0.03  -0.00    -0.03  -0.03  -0.02     0.10   0.01   0.00
    11   1    -0.02  -0.00  -0.13    -0.01  -0.02  -0.02     0.19   0.01  -0.00
    12   6    -0.01  -0.06   0.13    -0.13  -0.03  -0.02     0.04  -0.00   0.01
    13   6     0.01  -0.05   0.13     0.05  -0.02  -0.01    -0.11  -0.01  -0.00
    14   1     0.02  -0.01   0.17     0.05  -0.02  -0.01    -0.20  -0.01  -0.01
    15   6     0.02   0.00   0.02     0.09  -0.04   0.00    -0.10  -0.02   0.02
    16   1     0.02   0.02   0.02     0.06  -0.16  -0.09    -0.10  -0.09   0.11
    17   6    -0.01  -0.04   0.00     0.02   0.01   0.06     0.11   0.04  -0.02
    18   1    -0.03  -0.03  -0.04     0.06  -0.01   0.04     0.34  -0.06   0.00
    19   1    -0.01  -0.06   0.01     0.03   0.05   0.19     0.14   0.30  -0.06
    20   6    -0.01  -0.07   0.01    -0.12   0.05  -0.01    -0.03  -0.01  -0.03
    21   1    -0.01  -0.08   0.02    -0.13   0.24  -0.21    -0.04  -0.04  -0.15
    22   1     0.01  -0.06   0.01    -0.37   0.01   0.07    -0.10  -0.02  -0.01
    23   6    -0.01  -0.07  -0.01     0.12  -0.05  -0.01    -0.03  -0.01   0.03
    24   1     0.01  -0.06  -0.01     0.37  -0.01   0.07    -0.10  -0.02   0.01
    25   1    -0.01  -0.08  -0.02     0.13  -0.24  -0.21    -0.04  -0.04   0.15
    26   6    -0.01  -0.04  -0.00    -0.02  -0.01   0.06     0.11   0.04   0.02
    27   1    -0.01  -0.06  -0.01    -0.03  -0.05   0.19     0.14   0.30   0.06
    28   1    -0.03  -0.03   0.04    -0.06   0.01   0.04     0.34  -0.06  -0.00
    29   6     0.02   0.00  -0.02    -0.09   0.04   0.00    -0.10  -0.02  -0.02
    30   1     0.02   0.02  -0.02    -0.06   0.16  -0.09    -0.10  -0.09  -0.11
    31   6     0.01  -0.05  -0.13    -0.05   0.02  -0.01    -0.11  -0.01   0.00
    32   1     0.02  -0.01  -0.17    -0.05   0.02  -0.01    -0.20  -0.01   0.01
    33   6    -0.01  -0.06  -0.13     0.13   0.03  -0.02     0.04  -0.00  -0.01
    34   6    -0.02   0.03   0.00     0.03   0.03  -0.02     0.10   0.01  -0.00
    35   1    -0.02  -0.00   0.13     0.01   0.02  -0.02     0.19   0.01   0.00
    36   6    -0.01   0.18  -0.05    -0.07   0.02  -0.01    -0.01   0.01   0.00
    37   1    -0.02   0.28   0.01    -0.16   0.01  -0.00    -0.02   0.01   0.01
    38   6    -0.00   0.16  -0.19    -0.00   0.02  -0.01    -0.11   0.00  -0.00
    39   1     0.01   0.27  -0.30    -0.05   0.02  -0.00    -0.21   0.01  -0.00
                     13                     14                     15
                      A                      A                      A
 Frequencies --    277.5385               332.1465               340.4614
 Red. masses --      5.4608                 3.2960                 2.9470
 Frc consts  --      0.2478                 0.2142                 0.2013
 IR Inten    --      1.6958                 0.4416                 0.3676
 RamAct Fr= 1--      4.9185                49.8857                21.8545
  Dep-P Fr= 1--      0.2489                 0.1133                 0.1000
  Dep-U Fr= 1--      0.3986                 0.2036                 0.1818
 Alpha2 Fr= 1--      0.0585                 0.8453                 0.3827
 Beta2  Fr= 1--      0.3267                 1.6926                 0.6621
 AlphaG Fr= 1--    -26.4613              -102.2824               -78.9411
 Gamma2 Fr= 1--    -37.7290              -281.7379              -145.4600
 Delta2 Fr= 1--      0.6576                 4.9476                 0.6466
 Raman1 Fr= 1--      19.674                199.543                 87.418
 ROA1   Fr= 1--   -3600.940             -26888.518             -13943.471
 CID1   Fr= 1--    -183.032               -134.751               -159.504
 Raman2 Fr= 1--       3.921                 20.311                  7.945
 ROA2   Fr= 1--    -910.756              -6801.291              -3496.214
 CID2   Fr= 1--    -232.289               -334.859               -440.043
 Raman3 Fr= 1--       7.842                 40.622                 15.890
 ROA3   Fr= 1--   -3600.940             -26888.518             -13943.471
 CID3   Fr= 1--    -459.210               -661.924               -877.482
 RC180  Fr= 1--      -0.203                 -0.593                 -0.636
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00  -0.08    -0.00   0.00  -0.03    -0.00   0.00  -0.03
     2   7     0.01   0.05  -0.15     0.02   0.09  -0.02    -0.05   0.05  -0.00
     3   7    -0.01   0.04   0.04    -0.05   0.08   0.01     0.12   0.06   0.00
     4   7     0.01  -0.04   0.04     0.05  -0.08   0.01    -0.12  -0.06   0.00
     5   7    -0.01  -0.05  -0.15    -0.02  -0.09  -0.02     0.05  -0.05  -0.00
     6   6     0.01  -0.05  -0.13     0.00   0.03  -0.01     0.02   0.03   0.01
     7   1     0.01  -0.10  -0.19    -0.00  -0.02  -0.05     0.07   0.01  -0.00
     8   6     0.00  -0.06  -0.04    -0.01   0.02   0.08     0.02   0.02   0.06
     9   1     0.00  -0.13   0.01    -0.02  -0.04   0.11     0.05  -0.00   0.07
    10   6     0.00   0.04   0.00    -0.00   0.09   0.10    -0.05   0.06   0.06
    11   1    -0.00   0.06   0.08    -0.01   0.11   0.18    -0.06   0.07   0.10
    12   6     0.01   0.10  -0.07     0.01   0.13   0.02    -0.06   0.07   0.02
    13   6    -0.00   0.07  -0.06    -0.02   0.10   0.01     0.08   0.06   0.02
    14   1    -0.00   0.02  -0.12    -0.01   0.08  -0.01     0.13   0.06   0.03
    15   6     0.00   0.00   0.12     0.01   0.00   0.02     0.00   0.01  -0.02
    16   1     0.00  -0.00   0.10     0.01  -0.02   0.09    -0.00   0.02  -0.10
    17   6    -0.03   0.01   0.18     0.08   0.00  -0.02    -0.08  -0.06  -0.06
    18   1    -0.05   0.02   0.19     0.20  -0.05  -0.03    -0.26   0.02  -0.06
    19   1    -0.03  -0.02   0.20     0.11   0.14   0.03    -0.11  -0.26  -0.13
    20   6     0.01  -0.00   0.24    -0.08   0.03  -0.10     0.09  -0.04  -0.02
    21   1     0.01  -0.02   0.30    -0.09   0.17  -0.33     0.10  -0.18   0.19
    22   1     0.07  -0.03   0.19    -0.32   0.03  -0.01     0.31   0.01  -0.08
    23   6    -0.01   0.00   0.24     0.08  -0.03  -0.10    -0.09   0.04  -0.02
    24   1    -0.07   0.03   0.19     0.32  -0.03  -0.01    -0.31  -0.01  -0.08
    25   1    -0.01   0.02   0.30     0.09  -0.17  -0.33    -0.10   0.18   0.19
    26   6     0.03  -0.01   0.18    -0.08  -0.00  -0.02     0.08   0.06  -0.06
    27   1     0.03   0.02   0.20    -0.11  -0.14   0.03     0.11   0.26  -0.13
    28   1     0.05  -0.02   0.19    -0.20   0.05  -0.03     0.26  -0.02  -0.06
    29   6    -0.00  -0.00   0.12    -0.01  -0.00   0.02    -0.00  -0.01  -0.02
    30   1    -0.00   0.00   0.10    -0.01   0.02   0.09     0.00  -0.02  -0.10
    31   6     0.00  -0.07  -0.06     0.02  -0.10   0.01    -0.08  -0.06   0.02
    32   1     0.00  -0.02  -0.12     0.01  -0.08  -0.01    -0.13  -0.06   0.03
    33   6    -0.01  -0.10  -0.07    -0.01  -0.13   0.02     0.06  -0.07   0.02
    34   6    -0.00  -0.04   0.00     0.00  -0.09   0.10     0.05  -0.06   0.06
    35   1     0.00  -0.06   0.08     0.01  -0.11   0.18     0.06  -0.07   0.10
    36   6    -0.00   0.06  -0.04     0.01  -0.02   0.08    -0.02  -0.02   0.06
    37   1    -0.00   0.13   0.01     0.02   0.04   0.11    -0.05   0.00   0.07
    38   6    -0.01   0.05  -0.13    -0.00  -0.03  -0.01    -0.02  -0.03   0.01
    39   1    -0.01   0.10  -0.19     0.00   0.02  -0.05    -0.07  -0.01  -0.00
                     16                     17                     18
                      B                      A                      A
 Frequencies --    362.6339               387.4697               400.1794
 Red. masses --      4.6256                 3.5015                 5.8685
 Frc consts  --      0.3584                 0.3097                 0.5537
 IR Inten    --      0.1400                 1.9704                 2.6023
 RamAct Fr= 1--     15.4257                 1.7696                11.0241
  Dep-P Fr= 1--      0.7500                 0.7390                 0.6985
  Dep-U Fr= 1--      0.8571                 0.8499                 0.8225
 Alpha2 Fr= 1--      0.0000                 0.0003                 0.0099
 Beta2  Fr= 1--      2.2037                 0.2507                 1.5112
 AlphaG Fr= 1--     -0.0000                 0.4846                 1.3491
 Gamma2 Fr= 1--     12.2082              -143.2175              -419.0677
 Delta2 Fr= 1--     -0.1344                 1.2779                -3.7585
 Raman1 Fr= 1--      61.703                  7.079                 44.096
 ROA1   Fr= 1--    1167.691             -13707.989             -40350.768
 CID1   Fr= 1--      18.924              -1936.554               -915.060
 Raman2 Fr= 1--      26.444                  3.008                 18.134
 ROA2   Fr= 1--     294.072              -3447.443             -10027.556
 CID2   Fr= 1--      11.121              -1146.029               -552.960
 Raman3 Fr= 1--      52.888                  6.016                 36.269
 ROA3   Fr= 1--    1167.691             -13707.989             -40350.768
 CID3   Fr= 1--      22.079              -2278.464              -1112.553
 RC180  Fr= 1--       0.714                  0.700                  0.645
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.02   0.08   0.00    -0.00   0.00   0.10    -0.00  -0.00   0.20
     2   7     0.00   0.07  -0.01     0.05   0.03  -0.05    -0.05   0.02  -0.10
     3   7    -0.05  -0.05   0.05     0.13  -0.00   0.02    -0.12  -0.02   0.02
     4   7    -0.05  -0.05  -0.05    -0.13   0.00   0.02     0.12   0.02   0.02
     5   7     0.00   0.07   0.01    -0.05  -0.03  -0.05     0.05  -0.02  -0.10
     6   6    -0.02  -0.00   0.01    -0.07  -0.03  -0.05     0.06  -0.07  -0.10
     7   1    -0.03  -0.05  -0.04    -0.18  -0.08  -0.09     0.15  -0.12  -0.15
     8   6    -0.01  -0.01   0.08    -0.01  -0.04   0.00     0.02  -0.09  -0.03
     9   1    -0.01  -0.05   0.10    -0.01  -0.08   0.02     0.03  -0.14   0.00
    10   6     0.01   0.06   0.10     0.08   0.01   0.02    -0.07  -0.01  -0.01
    11   1     0.02   0.08   0.18     0.13   0.03   0.08    -0.11   0.01   0.07
    12   6     0.01   0.09   0.02     0.04   0.05  -0.03    -0.04   0.05  -0.08
    13   6    -0.03  -0.01   0.00    -0.18   0.01  -0.05     0.15   0.01  -0.06
    14   1    -0.03  -0.07  -0.05    -0.54  -0.02  -0.11     0.47  -0.04  -0.10
    15   6     0.07  -0.15   0.09     0.01  -0.01  -0.01    -0.01  -0.02   0.02
    16   1     0.07  -0.12   0.16     0.01  -0.03  -0.06    -0.00   0.01   0.08
    17   6     0.02  -0.14   0.18    -0.02  -0.03  -0.03     0.01  -0.06  -0.03
    18   1    -0.05  -0.11   0.21    -0.08  -0.01  -0.03    -0.04  -0.04  -0.03
    19   1     0.01  -0.22   0.27    -0.03  -0.10  -0.05     0.00  -0.10  -0.05
    20   6    -0.03  -0.01   0.10     0.02  -0.01  -0.04     0.01  -0.01  -0.07
    21   1    -0.03  -0.02   0.09     0.02  -0.04  -0.00     0.00  -0.01  -0.10
    22   1    -0.03   0.12   0.18     0.07   0.01  -0.04    -0.02   0.03  -0.04
    23   6    -0.03  -0.01  -0.10    -0.02   0.01  -0.04    -0.01   0.01  -0.07
    24   1    -0.03   0.12  -0.18    -0.07  -0.01  -0.04     0.02  -0.03  -0.04
    25   1    -0.03  -0.02  -0.09    -0.02   0.04  -0.00    -0.00   0.01  -0.10
    26   6     0.02  -0.14  -0.18     0.02   0.03  -0.03    -0.01   0.06  -0.03
    27   1     0.01  -0.22  -0.27     0.03   0.10  -0.05    -0.00   0.10  -0.05
    28   1    -0.05  -0.11  -0.21     0.08   0.01  -0.03     0.04   0.04  -0.03
    29   6     0.07  -0.15  -0.09    -0.01   0.01  -0.01     0.01   0.02   0.02
    30   1     0.07  -0.12  -0.16    -0.01   0.03  -0.06     0.00  -0.01   0.08
    31   6    -0.03  -0.01  -0.00     0.18  -0.01  -0.05    -0.15  -0.01  -0.06
    32   1    -0.03  -0.07   0.05     0.54   0.02  -0.11    -0.47   0.04  -0.10
    33   6     0.01   0.09  -0.02    -0.04  -0.05  -0.03     0.04  -0.05  -0.08
    34   6     0.01   0.06  -0.10    -0.08  -0.01   0.02     0.07   0.01  -0.01
    35   1     0.02   0.08  -0.18    -0.13  -0.03   0.08     0.11  -0.01   0.07
    36   6    -0.01  -0.01  -0.08     0.01   0.04   0.00    -0.02   0.09  -0.03
    37   1    -0.01  -0.05  -0.10     0.01   0.08   0.02    -0.03   0.14   0.00
    38   6    -0.02  -0.00  -0.01     0.07   0.03  -0.05    -0.06   0.07  -0.10
    39   1    -0.03  -0.05   0.04     0.18   0.08  -0.09    -0.15   0.12  -0.15
                     19                     20                     21
                      B                      B                      B
 Frequencies --    403.7349               427.0311               444.7521
 Red. masses --      3.0545                 3.9450                 6.2776
 Frc consts  --      0.2933                 0.4239                 0.7316
 IR Inten    --      6.1772                20.0852                 9.7146
 RamAct Fr= 1--      0.7994                 0.5026                11.6737
  Dep-P Fr= 1--      0.7500                 0.7500                 0.7500
  Dep-U Fr= 1--      0.8571                 0.8571                 0.8571
 Alpha2 Fr= 1--      0.0000                 0.0000                 0.0000
 Beta2  Fr= 1--      0.1142                 0.0718                 1.6677
 AlphaG Fr= 1--      0.0000                -0.0000                -0.0000
 Gamma2 Fr= 1--     -3.7450                -6.6431               114.6440
 Delta2 Fr= 1--     -0.2470                -0.2105                 2.4233
 Raman1 Fr= 1--       3.198                  2.010                 46.695
 ROA1   Fr= 1--    -367.422               -644.473              11083.371
 CID1   Fr= 1--    -114.899               -320.557                237.358
 Raman2 Fr= 1--       1.370                  0.862                 20.012
 ROA2   Fr= 1--     -87.904               -157.751               2732.070
 CID2   Fr= 1--     -64.141               -183.083                136.521
 Raman3 Fr= 1--       2.741                  1.723                 40.024
 ROA3   Fr= 1--    -367.422               -644.473              11083.371
 CID3   Fr= 1--    -134.049               -373.983                276.917
 RC180  Fr= 1--       0.714                  0.714                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.02   0.04   0.00    -0.07   0.07   0.00     0.03   0.20   0.00
     2   7    -0.08   0.01   0.01     0.07  -0.00   0.04    -0.02  -0.10   0.08
     3   7     0.02  -0.02  -0.00     0.21  -0.01  -0.01    -0.12   0.02  -0.11
     4   7     0.02  -0.02   0.00     0.21  -0.01   0.01    -0.12   0.02   0.11
     5   7    -0.08   0.01  -0.01     0.07  -0.00  -0.04    -0.02  -0.10  -0.08
     6   6     0.05   0.00   0.02    -0.02  -0.00   0.04    -0.01  -0.03   0.07
     7   1     0.13  -0.00   0.01    -0.08   0.00   0.04    -0.01   0.03   0.13
     8   6     0.02  -0.00   0.02    -0.02  -0.01   0.02     0.01  -0.02  -0.06
     9   1     0.05  -0.00   0.03    -0.03   0.01   0.01     0.00   0.07  -0.11
    10   6    -0.08   0.00   0.02     0.04  -0.02   0.01     0.01  -0.13  -0.10
    11   1    -0.12   0.00   0.03     0.05  -0.02  -0.00     0.03  -0.16  -0.21
    12   6    -0.07   0.01   0.00     0.06  -0.02   0.01    -0.01  -0.17   0.01
    13   6     0.17  -0.01   0.01    -0.11  -0.03  -0.02     0.01  -0.02  -0.01
    14   1     0.38  -0.02   0.02    -0.48  -0.01  -0.03     0.14   0.08   0.12
    15   6    -0.16  -0.09  -0.01    -0.09  -0.09  -0.05     0.07  -0.04  -0.03
    16   1    -0.19  -0.25  -0.05    -0.11  -0.24  -0.15     0.09   0.04   0.05
    17   6     0.02   0.01  -0.00     0.01   0.00  -0.01    -0.00  -0.06  -0.01
    18   1     0.23  -0.08   0.08     0.15  -0.06   0.08    -0.19   0.03   0.07
    19   1     0.05   0.24  -0.09     0.03   0.15  -0.08    -0.03  -0.25   0.03
    20   6     0.01   0.01  -0.00     0.02   0.02  -0.02     0.02   0.08  -0.05
    21   1     0.01  -0.01  -0.00     0.01   0.03  -0.03     0.01   0.17  -0.18
    22   1     0.02   0.01  -0.01    -0.00   0.01  -0.02    -0.15   0.04  -0.01
    23   6     0.01   0.01   0.00     0.02   0.02   0.02     0.02   0.08   0.05
    24   1     0.02   0.01   0.01    -0.00   0.01   0.02    -0.15   0.04   0.01
    25   1     0.01  -0.01   0.00     0.01   0.03   0.03     0.01   0.17   0.18
    26   6     0.02   0.01   0.00     0.01   0.00   0.01    -0.00  -0.06   0.01
    27   1     0.05   0.24   0.09     0.03   0.15   0.08    -0.03  -0.25  -0.03
    28   1     0.23  -0.08  -0.08     0.15  -0.06  -0.08    -0.19   0.03  -0.07
    29   6    -0.16  -0.09   0.01    -0.09  -0.09   0.05     0.07  -0.04   0.03
    30   1    -0.19  -0.25   0.05    -0.11  -0.24   0.15     0.09   0.04  -0.05
    31   6     0.17  -0.01  -0.01    -0.11  -0.03   0.02     0.01  -0.02   0.01
    32   1     0.38  -0.02  -0.02    -0.48  -0.01   0.03     0.14   0.08  -0.12
    33   6    -0.07   0.01  -0.00     0.06  -0.02  -0.01    -0.01  -0.17  -0.01
    34   6    -0.08   0.00  -0.02     0.04  -0.02  -0.01     0.01  -0.13   0.10
    35   1    -0.12   0.00  -0.03     0.05  -0.02   0.00     0.03  -0.16   0.21
    36   6     0.02  -0.00  -0.02    -0.02  -0.01  -0.02     0.01  -0.02   0.06
    37   1     0.05  -0.00  -0.03    -0.03   0.01  -0.01     0.00   0.07   0.11
    38   6     0.05   0.00  -0.02    -0.02  -0.00  -0.04    -0.01  -0.03  -0.07
    39   1     0.13  -0.00  -0.01    -0.08   0.00  -0.04    -0.01   0.03  -0.13
                     22                     23                     24
                      A                      B                      A
 Frequencies --    470.5519               489.8625               573.8950
 Red. masses --      3.0700                 2.3348                 5.3475
 Frc consts  --      0.4005                 0.3301                 1.0377
 IR Inten    --      1.1387                 4.0366                 1.3244
 RamAct Fr= 1--     18.6721                 2.9898                10.1409
  Dep-P Fr= 1--      0.1171                 0.7500                 0.3316
  Dep-U Fr= 1--      0.2097                 0.8571                 0.4981
 Alpha2 Fr= 1--      0.3134                 0.0000                 0.0944
 Beta2  Fr= 1--      0.6525                 0.4271                 0.8418
 AlphaG Fr= 1--    -53.4989                -0.0000               -79.7817
 Gamma2 Fr= 1--   -102.8185                15.1724              -265.7302
 Delta2 Fr= 1--      0.5616                -0.5109                 0.7662
 Raman1 Fr= 1--      74.688                 11.959                 40.563
 ROA1   Fr= 1--   -9852.601               1440.204             -25485.581
 CID1   Fr= 1--    -131.916                120.426               -628.290
 Raman2 Fr= 1--       7.830                  5.125                 10.102
 ROA2   Fr= 1--   -2472.136                368.225              -6383.654
 CID2   Fr= 1--    -315.731                 71.843               -631.936
 Raman3 Fr= 1--      15.660                 10.251                 20.203
 ROA3   Fr= 1--   -9852.601               1440.204             -25485.581
 CID3   Fr= 1--    -629.167                140.497              -1261.444
 RC180  Fr= 1--      -0.581                  0.714                 -0.004
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00   0.04    -0.00   0.04  -0.00     0.00   0.00   0.06
     2   7    -0.01   0.03  -0.01     0.00  -0.04   0.00     0.00  -0.08   0.01
     3   7     0.03  -0.01  -0.03     0.01   0.02   0.03     0.03   0.26  -0.05
     4   7    -0.03   0.01  -0.03     0.01   0.02  -0.03    -0.03  -0.26  -0.05
     5   7     0.01  -0.03  -0.01     0.00  -0.04  -0.00    -0.00   0.08   0.01
     6   6     0.00   0.00  -0.00     0.00  -0.02  -0.01    -0.01  -0.01   0.01
     7   1     0.02  -0.02  -0.03    -0.00   0.01   0.01    -0.02   0.05   0.06
     8   6     0.00  -0.01   0.03     0.00  -0.01  -0.05     0.01  -0.00  -0.08
     9   1     0.01  -0.03   0.04     0.00   0.01  -0.07     0.02   0.05  -0.11
    10   6    -0.01   0.02   0.04     0.00  -0.04  -0.06     0.00  -0.07  -0.10
    11   1    -0.02   0.03   0.08     0.01  -0.06  -0.11     0.01  -0.11  -0.22
    12   6    -0.01   0.04  -0.01     0.00  -0.05  -0.00    -0.00  -0.08   0.02
    13   6     0.02  -0.00  -0.02     0.00   0.02   0.01    -0.00   0.25   0.01
    14   1     0.02  -0.01  -0.03    -0.01   0.03   0.03    -0.06   0.41   0.20
    15   6    -0.07   0.07  -0.11    -0.01   0.06   0.04    -0.03   0.07   0.05
    16   1    -0.06   0.15  -0.20    -0.01   0.06   0.03    -0.02   0.09   0.05
    17   6    -0.04   0.22  -0.05    -0.00   0.06   0.07     0.00   0.02  -0.01
    18   1     0.21   0.11  -0.07     0.18  -0.03  -0.05     0.06  -0.00  -0.01
    19   1    -0.00   0.46  -0.08     0.03   0.25   0.12     0.01   0.09  -0.03
    20   6    -0.02   0.02   0.08    -0.05  -0.09   0.13    -0.01   0.00   0.01
    21   1    -0.01   0.02   0.18    -0.03  -0.27   0.38    -0.01   0.01   0.00
    22   1     0.07  -0.11  -0.04     0.28   0.02   0.07    -0.02  -0.02   0.00
    23   6     0.02  -0.02   0.08    -0.05  -0.09  -0.13     0.01  -0.00   0.01
    24   1    -0.07   0.11  -0.04     0.28   0.02  -0.07     0.02   0.02   0.00
    25   1     0.01  -0.02   0.18    -0.03  -0.27  -0.38     0.01  -0.01   0.00
    26   6     0.04  -0.22  -0.05    -0.00   0.06  -0.07    -0.00  -0.02  -0.01
    27   1     0.00  -0.46  -0.08     0.03   0.25  -0.12    -0.01  -0.09  -0.03
    28   1    -0.21  -0.11  -0.07     0.18  -0.03   0.05    -0.06   0.00  -0.01
    29   6     0.07  -0.07  -0.11    -0.01   0.06  -0.04     0.03  -0.07   0.05
    30   1     0.06  -0.15  -0.20    -0.01   0.06  -0.03     0.02  -0.09   0.05
    31   6    -0.02   0.00  -0.02     0.00   0.02  -0.01     0.00  -0.25   0.01
    32   1    -0.02   0.01  -0.03    -0.01   0.03  -0.03     0.06  -0.41   0.20
    33   6     0.01  -0.04  -0.01     0.00  -0.05   0.00     0.00   0.08   0.02
    34   6     0.01  -0.02   0.04     0.00  -0.04   0.06    -0.00   0.07  -0.10
    35   1     0.02  -0.03   0.08     0.01  -0.06   0.11    -0.01   0.11  -0.22
    36   6    -0.00   0.01   0.03     0.00  -0.01   0.05    -0.01   0.00  -0.08
    37   1    -0.01   0.03   0.04     0.00   0.01   0.07    -0.02  -0.05  -0.11
    38   6    -0.00  -0.00  -0.00     0.00  -0.02   0.01     0.01   0.01   0.01
    39   1    -0.02   0.02  -0.03    -0.00   0.01  -0.01     0.02  -0.05   0.06
                     25                     26                     27
                      A                      B                      B
 Frequencies --    608.6311               612.0366               615.4482
 Red. masses --      2.8298                 4.4663                 3.1206
 Frc consts  --      0.6176                 0.9857                 0.6964
 IR Inten    --      0.0001                 3.7047                13.1535
 RamAct Fr= 1--      0.5115                 1.4096                 0.4773
  Dep-P Fr= 1--      0.1903                 0.7500                 0.7500
  Dep-U Fr= 1--      0.3198                 0.8571                 0.8571
 Alpha2 Fr= 1--      0.0071                 0.0000                 0.0000
 Beta2  Fr= 1--      0.0273                 0.2014                 0.0682
 AlphaG Fr= 1--     -0.2666                -0.0000                -0.0000
 Gamma2 Fr= 1--     -1.7767                19.8077                -7.5635
 Delta2 Fr= 1--     -0.1482                -0.2409                 0.1011
 Raman1 Fr= 1--       2.046                  5.638                  1.909
 ROA1   Fr= 1--    -175.308               1893.830               -722.857
 CID1   Fr= 1--     -85.681                335.892               -378.580
 Raman2 Fr= 1--       0.327                  2.416                  0.818
 ROA2   Fr= 1--     -41.455                477.312               -182.332
 CID2   Fr= 1--    -126.717                197.532               -222.816
 Raman3 Fr= 1--       0.654                  4.833                  1.637
 ROA3   Fr= 1--    -175.308               1893.830               -722.857
 CID3   Fr= 1--    -267.934                391.874               -441.677
 RC180  Fr= 1--      -0.360                  0.714                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00  -0.00  -0.00    -0.00  -0.08   0.00    -0.00   0.02   0.00
     2   7     0.06   0.00   0.00     0.02  -0.05   0.00     0.06   0.01   0.00
     3   7    -0.01  -0.01   0.00     0.03   0.20  -0.06    -0.02  -0.05   0.02
     4   7     0.01   0.01   0.00     0.03   0.20   0.06    -0.02  -0.05  -0.02
     5   7    -0.06  -0.00   0.00     0.02  -0.05  -0.00     0.06   0.01  -0.00
     6   6    -0.12  -0.01  -0.01    -0.04   0.00  -0.00    -0.13  -0.01  -0.01
     7   1    -0.47  -0.02  -0.03    -0.15   0.03   0.02    -0.44  -0.03  -0.03
     8   6     0.19   0.01   0.01     0.07   0.01  -0.02     0.19   0.01   0.02
     9   1     0.22   0.01   0.01     0.09   0.03  -0.03     0.24   0.01   0.02
    10   6    -0.15  -0.01  -0.01    -0.05  -0.03  -0.04    -0.15  -0.00  -0.00
    11   1    -0.38  -0.02  -0.02    -0.13  -0.05  -0.10    -0.37  -0.01   0.00
    12   6     0.06   0.00   0.00     0.03  -0.02   0.01     0.07   0.01   0.00
    13   6     0.02  -0.00   0.00     0.01   0.21  -0.01     0.02  -0.05   0.00
    14   1    -0.03  -0.01  -0.01    -0.08   0.34   0.13    -0.03  -0.09  -0.04
    15   6    -0.00  -0.00   0.00    -0.06  -0.06   0.02     0.01   0.02  -0.00
    16   1    -0.00   0.00   0.01    -0.07  -0.19   0.08     0.02   0.05  -0.01
    17   6     0.00  -0.00  -0.00     0.04  -0.11   0.08    -0.01   0.03  -0.02
    18   1     0.00  -0.00  -0.00     0.01  -0.10   0.16    -0.01   0.03  -0.04
    19   1     0.00   0.00  -0.00     0.03  -0.13   0.07    -0.01   0.03  -0.02
    20   6     0.00  -0.00  -0.00     0.01   0.01   0.03    -0.00  -0.00  -0.01
    21   1     0.00  -0.00  -0.00    -0.00   0.08  -0.10     0.00  -0.02   0.02
    22   1    -0.00   0.00  -0.00    -0.14   0.08   0.13     0.03  -0.02  -0.03
    23   6    -0.00   0.00  -0.00     0.01   0.01  -0.03    -0.00  -0.00   0.01
    24   1     0.00  -0.00  -0.00    -0.14   0.08  -0.13     0.03  -0.02   0.03
    25   1    -0.00   0.00  -0.00    -0.00   0.08   0.10     0.00  -0.02  -0.02
    26   6    -0.00   0.00  -0.00     0.04  -0.11  -0.08    -0.01   0.03   0.02
    27   1    -0.00  -0.00  -0.00     0.03  -0.13  -0.07    -0.01   0.03   0.02
    28   1    -0.00   0.00  -0.00     0.01  -0.10  -0.16    -0.01   0.03   0.04
    29   6     0.00   0.00   0.00    -0.06  -0.06  -0.02     0.01   0.02   0.00
    30   1     0.00  -0.00   0.01    -0.07  -0.19  -0.08     0.02   0.05   0.01
    31   6    -0.02   0.00   0.00     0.01   0.21   0.01     0.02  -0.05  -0.00
    32   1     0.03   0.01  -0.01    -0.08   0.34  -0.13    -0.03  -0.09   0.04
    33   6    -0.06  -0.00   0.00     0.03  -0.02  -0.01     0.07   0.01  -0.00
    34   6     0.15   0.01  -0.01    -0.05  -0.03   0.04    -0.15  -0.00   0.00
    35   1     0.38   0.02  -0.02    -0.13  -0.05   0.10    -0.37  -0.01  -0.00
    36   6    -0.19  -0.01   0.01     0.07   0.01   0.02     0.19   0.01  -0.02
    37   1    -0.22  -0.01   0.01     0.09   0.03   0.03     0.24   0.01  -0.02
    38   6     0.12   0.01  -0.01    -0.04   0.00   0.00    -0.13  -0.01   0.01
    39   1     0.47   0.02  -0.03    -0.15   0.03  -0.02    -0.44  -0.03   0.03
                     28                     29                     30
                      B                      A                      B
 Frequencies --    661.8961               662.6128               696.8617
 Red. masses --      3.5929                 5.3363                 3.7105
 Frc consts  --      0.9274                 1.3804                 1.0616
 IR Inten    --     12.4984                 0.0009                13.5540
 RamAct Fr= 1--      0.4339                60.8821                 0.4367
  Dep-P Fr= 1--      0.7500                 0.2425                 0.7500
  Dep-U Fr= 1--      0.8571                 0.3903                 0.8571
 Alpha2 Fr= 1--      0.0000                 0.7369                 0.0000
 Beta2  Fr= 1--      0.0620                 3.9602                 0.0624
 AlphaG Fr= 1--     -0.0000              -291.3132                -0.0000
 Gamma2 Fr= 1--     -3.7005             -1316.7257                 0.6882
 Delta2 Fr= 1--      2.8192                 7.7222                -0.9292
 Raman1 Fr= 1--       1.735                243.529                  1.747
 ROA1   Fr= 1--    -265.032            -126158.559                 36.336
 CID1   Fr= 1--    -152.712               -518.044                 20.801
 Raman2 Fr= 1--       0.744                 47.522                  0.749
 ROA2   Fr= 1--    -111.365             -31663.195                 23.951
 CID2   Fr= 1--    -149.728               -666.286                 31.993
 Raman3 Fr= 1--       1.488                 95.044                  1.497
 ROA3   Fr= 1--    -265.032            -126158.559                 36.336
 CID3   Fr= 1--    -178.164              -1327.373                 24.268
 RC180  Fr= 1--       0.714                 -0.219                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.04  -0.00     0.00  -0.00  -0.04     0.00  -0.00   0.00
     2   7    -0.03  -0.03  -0.04    -0.04  -0.03  -0.05    -0.21  -0.01  -0.00
     3   7     0.04  -0.02   0.20     0.06  -0.04   0.24    -0.01  -0.00  -0.03
     4   7     0.04  -0.02  -0.20    -0.06   0.04   0.24    -0.01  -0.00   0.03
     5   7    -0.03  -0.03   0.04     0.04   0.03  -0.05    -0.21  -0.01   0.00
     6   6     0.02  -0.03  -0.06     0.02  -0.03  -0.08     0.10   0.01   0.02
     7   1     0.04  -0.01  -0.04     0.07  -0.01  -0.06     0.16   0.01   0.02
     8   6     0.00  -0.02  -0.08     0.01  -0.02  -0.09     0.01   0.00   0.01
     9   1    -0.02  -0.04  -0.08    -0.01  -0.05  -0.08    -0.33  -0.01  -0.01
    10   6    -0.01   0.01  -0.06    -0.01   0.03  -0.06    -0.03  -0.01   0.01
    11   1    -0.04  -0.01  -0.12    -0.04   0.01  -0.13    -0.45  -0.02  -0.01
    12   6     0.03  -0.00   0.04     0.02   0.00   0.05     0.24   0.01   0.00
    13   6     0.01  -0.00   0.12     0.02  -0.03   0.15    -0.03  -0.00  -0.03
    14   1    -0.08  -0.05   0.06    -0.10  -0.11   0.07    -0.20  -0.00  -0.04
    15   6    -0.07   0.07   0.12    -0.14   0.06   0.14     0.02  -0.00  -0.01
    16   1    -0.08   0.00   0.15    -0.12   0.22   0.07     0.03   0.03  -0.00
    17   6     0.02  -0.03   0.02    -0.03   0.04  -0.05     0.00   0.00  -0.00
    18   1    -0.15   0.05  -0.04     0.17  -0.06  -0.06     0.01   0.00  -0.00
    19   1    -0.01  -0.18  -0.11    -0.01   0.27  -0.24     0.00   0.01   0.02
    20   6     0.05  -0.04  -0.04     0.02  -0.01  -0.12    -0.01   0.01   0.00
    21   1     0.03   0.16  -0.34     0.02  -0.03  -0.09    -0.01  -0.02   0.05
    22   1    -0.31  -0.08   0.09     0.05   0.05  -0.10     0.04   0.01  -0.01
    23   6     0.05  -0.04   0.04    -0.02   0.01  -0.12    -0.01   0.01  -0.00
    24   1    -0.31  -0.08  -0.09    -0.05  -0.05  -0.10     0.04   0.01   0.01
    25   1     0.03   0.16   0.34    -0.02   0.03  -0.09    -0.01  -0.02  -0.05
    26   6     0.02  -0.03  -0.02     0.03  -0.04  -0.05     0.00   0.00   0.00
    27   1    -0.01  -0.18   0.11     0.01  -0.27  -0.24     0.00   0.01  -0.02
    28   1    -0.15   0.05   0.04    -0.17   0.06  -0.06     0.01   0.00   0.00
    29   6    -0.07   0.07  -0.12     0.14  -0.06   0.14     0.02  -0.00   0.01
    30   1    -0.08   0.00  -0.15     0.12  -0.22   0.07     0.03   0.03   0.00
    31   6     0.01  -0.00  -0.12    -0.02   0.03   0.15    -0.03  -0.00   0.03
    32   1    -0.08  -0.05  -0.06     0.10   0.11   0.07    -0.20  -0.00   0.04
    33   6     0.03  -0.00  -0.04    -0.02  -0.00   0.05     0.24   0.01  -0.00
    34   6    -0.01   0.01   0.06     0.01  -0.03  -0.06    -0.03  -0.01  -0.01
    35   1    -0.04  -0.01   0.12     0.04  -0.01  -0.13    -0.45  -0.02   0.01
    36   6     0.00  -0.02   0.08    -0.01   0.02  -0.09     0.01   0.00  -0.01
    37   1    -0.02  -0.04   0.08     0.01   0.05  -0.08    -0.33  -0.01   0.01
    38   6     0.02  -0.03   0.06    -0.02   0.03  -0.08     0.10   0.01  -0.02
    39   1     0.04  -0.01   0.04    -0.07   0.01  -0.06     0.16   0.01  -0.02
                     31                     32                     33
                      A                      A                      B
 Frequencies --    697.6312               738.1509               741.6840
 Red. masses --      3.7056                 1.3191                 1.3341
 Frc consts  --      1.0626                 0.4235                 0.4324
 IR Inten    --      0.1141                 0.5979               111.5325
 RamAct Fr= 1--      8.5863                 8.2388                 9.2279
  Dep-P Fr= 1--      0.7460                 0.7307                 0.7500
  Dep-U Fr= 1--      0.8545                 0.8444                 0.8571
 Alpha2 Fr= 1--      0.0006                 0.0027                 0.0000
 Beta2  Fr= 1--      1.2229                 1.1595                 1.3183
 AlphaG Fr= 1--     -0.2893                -0.8830                -0.0000
 Gamma2 Fr= 1--   -511.3537                -1.3977                -0.3551
 Delta2 Fr= 1--     -3.7322                 3.1062                 1.9625
 Raman1 Fr= 1--      34.345                 32.955                 36.912
 ROA1   Fr= 1--  -49209.388                -34.783                 28.712
 CID1   Fr= 1--   -1432.782                 -1.055                  0.778
 Raman2 Fr= 1--      14.675                 13.914                 15.819
 ROA2   Fr= 1--  -12242.632                -58.395                -24.221
 CID2   Fr= 1--    -834.273                 -4.197                 -1.531
 Raman3 Fr= 1--      29.349                 27.828                 31.638
 ROA3   Fr= 1--  -49209.388                -34.783                 28.712
 CID3   Fr= 1--   -1676.684                 -1.250                  0.908
 RC180  Fr= 1--       0.709                  0.689                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00   0.00   0.00    -0.00   0.00   0.00     0.00   0.00   0.00
     2   7    -0.21  -0.01  -0.00    -0.02  -0.00   0.00    -0.02  -0.00  -0.00
     3   7     0.01   0.00  -0.02    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     4   7    -0.01  -0.00  -0.02     0.00   0.00  -0.00    -0.00  -0.00   0.00
     5   7     0.21   0.01  -0.00     0.02   0.00   0.00    -0.02  -0.00   0.00
     6   6     0.09   0.01   0.02    -0.03  -0.00   0.00    -0.01  -0.00   0.00
     7   1     0.18   0.01   0.02     0.24   0.01   0.02     0.22   0.01   0.01
     8   6     0.02   0.00   0.01    -0.05  -0.00   0.00    -0.05  -0.00  -0.00
     9   1    -0.30  -0.01  -0.01     0.57   0.03   0.04     0.57   0.03   0.03
    10   6    -0.03  -0.01   0.01    -0.07  -0.01  -0.00    -0.07  -0.00  -0.00
    11   1    -0.46  -0.03  -0.01     0.30   0.01   0.02     0.32   0.01   0.02
    12   6     0.24   0.01   0.00     0.07   0.00   0.00     0.07   0.00   0.00
    13   6    -0.03   0.00  -0.03     0.00   0.00  -0.01     0.00  -0.00  -0.00
    14   1    -0.22   0.00  -0.04    -0.06  -0.00  -0.01    -0.06  -0.00  -0.01
    15   6     0.00  -0.01  -0.01    -0.00  -0.00  -0.00     0.00   0.00  -0.00
    16   1     0.00  -0.02  -0.00    -0.00   0.00   0.00     0.00   0.01   0.00
    17   6     0.01  -0.02   0.01     0.00  -0.00   0.00     0.00   0.00  -0.00
    18   1     0.00  -0.01   0.02     0.01  -0.01   0.00    -0.00   0.00  -0.00
    19   1     0.01  -0.02   0.02     0.00   0.00   0.00     0.00  -0.00   0.00
    20   6    -0.00  -0.00   0.01    -0.00  -0.00   0.00    -0.00   0.00   0.00
    21   1    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00   0.00
    22   1    -0.01  -0.00   0.02    -0.00   0.00   0.00     0.00   0.00  -0.00
    23   6     0.00   0.00   0.01     0.00   0.00   0.00    -0.00   0.00  -0.00
    24   1     0.01   0.00   0.02     0.00  -0.00   0.00     0.00   0.00   0.00
    25   1     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00  -0.00  -0.00
    26   6    -0.01   0.02   0.01    -0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.01   0.02   0.02    -0.00  -0.00   0.00     0.00  -0.00  -0.00
    28   1    -0.00   0.01   0.02    -0.01   0.01   0.00    -0.00   0.00   0.00
    29   6    -0.00   0.01  -0.01     0.00   0.00  -0.00     0.00   0.00   0.00
    30   1    -0.00   0.02  -0.00     0.00  -0.00   0.00     0.00   0.01  -0.00
    31   6     0.03  -0.00  -0.03    -0.00  -0.00  -0.01     0.00  -0.00   0.00
    32   1     0.22  -0.00  -0.04     0.06   0.00  -0.01    -0.06  -0.00   0.01
    33   6    -0.24  -0.01   0.00    -0.07  -0.00   0.00     0.07   0.00  -0.00
    34   6     0.03   0.01   0.01     0.07   0.01  -0.00    -0.07  -0.00   0.00
    35   1     0.46   0.03  -0.01    -0.30  -0.01   0.02     0.32   0.01  -0.02
    36   6    -0.02  -0.00   0.01     0.05   0.00   0.00    -0.05  -0.00   0.00
    37   1     0.30   0.01  -0.01    -0.57  -0.03   0.04     0.57   0.03  -0.03
    38   6    -0.09  -0.01   0.02     0.03   0.00   0.00    -0.01  -0.00  -0.00
    39   1    -0.18  -0.01   0.02    -0.24  -0.01   0.02     0.22   0.01  -0.01
                     34                     35                     36
                      A                      B                      A
 Frequencies --    784.2491               808.2602               821.4294
 Red. masses --      2.3116                 3.4449                 1.3973
 Frc consts  --      0.8377                 1.3260                 0.5555
 IR Inten    --     20.6494                11.1505                 0.0683
 RamAct Fr= 1--      0.5449                 0.3005                 5.4239
  Dep-P Fr= 1--      0.3909                 0.7500                 0.7489
  Dep-U Fr= 1--      0.5621                 0.8571                 0.8564
 Alpha2 Fr= 1--      0.0042                 0.0000                 0.0001
 Beta2  Fr= 1--      0.0511                 0.0429                 0.7742
 AlphaG Fr= 1--     -3.3590                -0.0000                -0.0866
 Gamma2 Fr= 1--    -11.0047               -30.1741              -233.5123
 Delta2 Fr= 1--     -1.1521                -0.2319                 4.4500
 Raman1 Fr= 1--       2.180                  1.202                 21.696
 ROA1   Fr= 1--   -1093.315              -2904.131             -22274.780
 CID1   Fr= 1--    -501.607              -2415.896              -1026.690
 Raman2 Fr= 1--       0.613                  0.515                  9.291
 ROA2   Fr= 1--    -254.895               -722.322              -5639.895
 CID2   Fr= 1--    -416.080              -1402.070               -607.060
 Raman3 Fr= 1--       1.225                  1.030                 18.581
 ROA3   Fr= 1--   -1093.315              -2904.131             -22274.780
 CID3   Fr= 1--    -892.339              -2818.545              -1198.793
 RC180  Fr= 1--       0.124                  0.714                  0.713
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00   0.01    -0.00   0.00  -0.00    -0.00  -0.00   0.00
     2   7    -0.01  -0.01  -0.02     0.00  -0.03  -0.04     0.03  -0.00   0.00
     3   7    -0.02   0.00   0.01    -0.02   0.01  -0.03     0.00   0.00  -0.00
     4   7     0.02  -0.00   0.01    -0.02   0.01   0.03    -0.00  -0.00  -0.00
     5   7     0.01   0.01  -0.02     0.00  -0.03   0.04    -0.03   0.00   0.00
     6   6     0.00  -0.02  -0.05     0.00  -0.03  -0.09    -0.11  -0.00  -0.01
     7   1     0.03  -0.00  -0.04     0.02  -0.00  -0.07     0.50   0.03   0.04
     8   6     0.00  -0.00  -0.05     0.00  -0.00  -0.09     0.00  -0.00   0.00
     9   1     0.03  -0.06  -0.01     0.02  -0.12  -0.01     0.12   0.00   0.01
    10   6    -0.00   0.05  -0.01    -0.00   0.12  -0.01     0.07   0.00   0.00
    11   1    -0.03   0.04  -0.04    -0.03   0.10  -0.06    -0.46  -0.02  -0.03
    12   6     0.02   0.01   0.05     0.00   0.01   0.10    -0.01  -0.00   0.00
    13   6    -0.02  -0.01   0.10    -0.02  -0.02   0.20    -0.01   0.00   0.00
    14   1     0.02   0.04   0.17    -0.05   0.13   0.37     0.08   0.00   0.01
    15   6     0.12   0.04  -0.03     0.05  -0.09  -0.07    -0.00  -0.00  -0.00
    16   1     0.10  -0.07   0.05     0.05  -0.07  -0.08    -0.00  -0.00  -0.01
    17   6     0.05   0.12  -0.01    -0.01  -0.02  -0.05    -0.00  -0.00  -0.00
    18   1    -0.38   0.32  -0.04     0.08  -0.06   0.09     0.02  -0.01  -0.00
    19   1    -0.02  -0.34   0.06     0.01   0.06   0.05     0.00   0.02   0.00
    20   6     0.04   0.05   0.00    -0.04   0.06  -0.04    -0.00  -0.00  -0.00
    21   1     0.03   0.03  -0.11    -0.02  -0.14   0.21    -0.00  -0.00   0.01
    22   1    -0.05  -0.03  -0.01     0.26   0.05  -0.16     0.01  -0.00  -0.00
    23   6    -0.04  -0.05   0.00    -0.04   0.06   0.04     0.00   0.00  -0.00
    24   1     0.05   0.03  -0.01     0.26   0.05   0.16    -0.01   0.00  -0.00
    25   1    -0.03  -0.03  -0.11    -0.02  -0.14  -0.21     0.00   0.00   0.01
    26   6    -0.05  -0.12  -0.01    -0.01  -0.02   0.05     0.00   0.00  -0.00
    27   1     0.02   0.34   0.06     0.01   0.06  -0.05    -0.00  -0.02   0.00
    28   1     0.38  -0.32  -0.04     0.08  -0.06  -0.09    -0.02   0.01  -0.00
    29   6    -0.12  -0.04  -0.03     0.05  -0.09   0.07     0.00   0.00  -0.00
    30   1    -0.10   0.07   0.05     0.05  -0.07   0.08     0.00   0.00  -0.01
    31   6     0.02   0.01   0.10    -0.02  -0.02  -0.20     0.01  -0.00   0.00
    32   1    -0.02  -0.04   0.17    -0.05   0.13  -0.37    -0.08  -0.00   0.01
    33   6    -0.02  -0.01   0.05     0.00   0.01  -0.10     0.01   0.00   0.00
    34   6     0.00  -0.05  -0.01    -0.00   0.12   0.01    -0.07  -0.00   0.00
    35   1     0.03  -0.04  -0.04    -0.03   0.10   0.06     0.46   0.02  -0.03
    36   6    -0.00   0.00  -0.05     0.00  -0.00   0.09    -0.00   0.00   0.00
    37   1    -0.03   0.06  -0.01     0.02  -0.12   0.01    -0.12  -0.00   0.01
    38   6    -0.00   0.02  -0.05     0.00  -0.03   0.09     0.11   0.00  -0.01
    39   1    -0.03   0.00  -0.04     0.02  -0.00   0.07    -0.50  -0.03   0.04
                     37                     38                     39
                      B                      A                      A
 Frequencies --    828.3827               832.4511               852.6933
 Red. masses --      1.3278                 3.5105                 1.7863
 Frc consts  --      0.5369                 1.4333                 0.7652
 IR Inten    --      1.0153                34.8498                13.9749
 RamAct Fr= 1--      2.6929                14.6054                 8.1328
  Dep-P Fr= 1--      0.7500                 0.0706                 0.1400
  Dep-U Fr= 1--      0.8571                 0.1319                 0.2455
 Alpha2 Fr= 1--      0.0000                 0.2746                 0.1290
 Beta2  Fr= 1--      0.3847                 0.3211                 0.3328
 AlphaG Fr= 1--      0.0000                23.8347                -5.9880
 Gamma2 Fr= 1--     -3.0402                29.4228                -4.5011
 Delta2 Fr= 1--     -1.8678                -0.5130                 0.7020
 Raman1 Fr= 1--      10.772                 58.422                 32.531
 ROA1   Fr= 1--    -351.626               2808.169               -409.639
 CID1   Fr= 1--     -32.644                 48.067                -12.592
 Raman2 Fr= 1--       4.616                  3.853                  3.994
 ROA2   Fr= 1--     -58.022                710.251               -113.641
 CID2   Fr= 1--     -12.569                184.338                -28.453
 Raman3 Fr= 1--       9.233                  7.706                  7.988
 ROA3   Fr= 1--    -351.626               2808.169               -409.639
 CID3   Fr= 1--     -38.085                364.415                -51.283
 RC180  Fr= 1--       0.714                 -0.736                 -0.509
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00  -0.00   0.00     0.00  -0.00   0.02     0.00  -0.00  -0.00
     2   7    -0.02  -0.00  -0.00    -0.00  -0.02  -0.03     0.00   0.01   0.00
     3   7    -0.01  -0.00  -0.00    -0.01   0.00  -0.07     0.01  -0.01   0.02
     4   7    -0.01  -0.00   0.00     0.01  -0.00  -0.07    -0.01   0.01   0.02
     5   7    -0.02  -0.00   0.00     0.00   0.02  -0.03    -0.00  -0.01   0.00
     6   6     0.08   0.00   0.00     0.01  -0.03  -0.08    -0.01   0.00   0.01
     7   1    -0.42  -0.02  -0.03    -0.02  -0.01  -0.06     0.04   0.00   0.01
     8   6     0.02   0.00   0.00     0.00  -0.00  -0.07     0.01  -0.00   0.01
     9   1    -0.23  -0.01  -0.01     0.00  -0.12   0.00    -0.03   0.02  -0.00
    10   6    -0.08  -0.00  -0.00    -0.01   0.11  -0.00    -0.00  -0.02  -0.00
    11   1     0.50   0.03   0.03     0.01   0.10  -0.02     0.02  -0.02   0.00
    12   6     0.01  -0.00   0.00     0.00   0.01   0.08    -0.01   0.00  -0.01
    13   6     0.01  -0.00   0.00    -0.01  -0.04   0.15     0.01  -0.00  -0.02
    14   1    -0.08   0.00  -0.00    -0.06   0.10   0.31    -0.02  -0.05  -0.07
    15   6     0.00  -0.00  -0.00     0.02  -0.05  -0.09    -0.04   0.05   0.01
    16   1     0.00   0.00   0.00     0.01  -0.07  -0.13    -0.03   0.09   0.01
    17   6     0.00  -0.00  -0.00    -0.02  -0.13  -0.04     0.05  -0.02  -0.07
    18   1    -0.00   0.00   0.00     0.26  -0.26  -0.12    -0.10   0.04  -0.20
    19   1     0.00  -0.00   0.00     0.03   0.15   0.05     0.02  -0.18  -0.28
    20   6    -0.00   0.00  -0.00    -0.08  -0.09   0.09     0.01  -0.08   0.11
    21   1    -0.00  -0.01   0.01    -0.07  -0.04   0.17    -0.02  -0.01  -0.28
    22   1     0.01   0.00  -0.00    -0.03  -0.12   0.05    -0.36  -0.20   0.19
    23   6    -0.00   0.00   0.00     0.08   0.09   0.09    -0.01   0.08   0.11
    24   1     0.01   0.00   0.00     0.03   0.12   0.05     0.36   0.20   0.19
    25   1    -0.00  -0.01  -0.01     0.07   0.04   0.17     0.02   0.01  -0.28
    26   6     0.00  -0.00   0.00     0.02   0.13  -0.04    -0.05   0.02  -0.07
    27   1     0.00  -0.00  -0.00    -0.03  -0.15   0.05    -0.02   0.18  -0.28
    28   1    -0.00   0.00  -0.00    -0.26   0.26  -0.12     0.10  -0.04  -0.20
    29   6     0.00  -0.00   0.00    -0.02   0.05  -0.09     0.04  -0.05   0.01
    30   1     0.00   0.00  -0.00    -0.01   0.07  -0.13     0.03  -0.09   0.01
    31   6     0.01  -0.00  -0.00     0.01   0.04   0.15    -0.01   0.00  -0.02
    32   1    -0.08   0.00   0.00     0.06  -0.10   0.31     0.02   0.05  -0.07
    33   6     0.01  -0.00  -0.00    -0.00  -0.01   0.08     0.01  -0.00  -0.01
    34   6    -0.08  -0.00   0.00     0.01  -0.11  -0.00     0.00   0.02  -0.00
    35   1     0.50   0.03  -0.03    -0.01  -0.10  -0.02    -0.02   0.02   0.00
    36   6     0.02   0.00  -0.00    -0.00   0.00  -0.07    -0.01   0.00   0.01
    37   1    -0.23  -0.01   0.01    -0.00   0.12   0.00     0.03  -0.02  -0.00
    38   6     0.08   0.00  -0.00    -0.01   0.03  -0.08     0.01  -0.00   0.01
    39   1    -0.42  -0.02   0.03     0.02   0.01  -0.06    -0.04  -0.00   0.01
                     40                     41                     42
                      A                      B                      B
 Frequencies --    859.3042               867.2933               882.5731
 Red. masses --      1.3650                 1.3610                 1.8945
 Frc consts  --      0.5938                 0.6032                 0.8695
 IR Inten    --      0.7634                 4.7569                 3.3158
 RamAct Fr= 1--      1.6348                 2.2303                 0.1156
  Dep-P Fr= 1--      0.7403                 0.7500                 0.7500
  Dep-U Fr= 1--      0.8507                 0.8571                 0.8571
 Alpha2 Fr= 1--      0.0003                 0.0000                 0.0000
 Beta2  Fr= 1--      0.2318                 0.3186                 0.0165
 AlphaG Fr= 1--      0.0212                -0.0000                 0.0000
 Gamma2 Fr= 1--      0.0038                -2.7632                 2.3822
 Delta2 Fr= 1--      0.8990                -0.5439                 0.9622
 Raman1 Fr= 1--       6.539                  8.921                  0.462
 ROA1   Fr= 1--      29.137               -282.675                259.479
 CID1   Fr= 1--       4.456                -31.686                561.040
 Raman2 Fr= 1--       2.782                  3.823                  0.198
 ROA2   Fr= 1--      -7.099                -61.966                 49.475
 CID2   Fr= 1--      -2.552                -16.207                249.607
 Raman3 Fr= 1--       5.563                  7.647                  0.396
 ROA3   Fr= 1--      29.137               -282.675                259.479
 CID3   Fr= 1--       5.237                -36.967                654.546
 RC180  Fr= 1--       0.701                  0.714                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
     2   7    -0.01   0.00   0.00     0.01   0.00   0.00    -0.00  -0.00  -0.01
     3   7     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00  -0.01  -0.09
     4   7    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.01   0.09
     5   7     0.01  -0.00   0.00     0.01   0.00  -0.00    -0.00  -0.00   0.01
     6   6     0.07   0.00   0.01    -0.09  -0.00  -0.00     0.00  -0.00  -0.03
     7   1    -0.39  -0.03  -0.03     0.51   0.02   0.03     0.00  -0.00  -0.03
     8   6    -0.08  -0.00  -0.00     0.08   0.00   0.00     0.00   0.01  -0.01
     9   1     0.43   0.03   0.02    -0.37  -0.02  -0.02    -0.01  -0.05   0.02
    10   6     0.06   0.00   0.00    -0.05  -0.00  -0.00    -0.00   0.04   0.01
    11   1    -0.38  -0.02  -0.02     0.29   0.01   0.02     0.01   0.04   0.02
    12   6    -0.01  -0.00  -0.00     0.01   0.00   0.00     0.00  -0.01   0.02
    13   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.01  -0.05   0.04
    14   1     0.03  -0.00  -0.00    -0.01  -0.00  -0.00     0.00   0.01   0.11
    15   6    -0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.05  -0.06
    16   1    -0.00   0.00   0.00     0.00  -0.00   0.00     0.00   0.15  -0.19
    17   6     0.00  -0.00  -0.01     0.00  -0.00  -0.00    -0.04  -0.02   0.04
    18   1    -0.00  -0.00  -0.02    -0.00   0.00   0.00     0.17  -0.12  -0.02
    19   1     0.00  -0.00  -0.01     0.00  -0.00   0.00    -0.01   0.19  -0.03
    20   6    -0.00  -0.01   0.01    -0.00   0.00  -0.00     0.06  -0.05   0.09
    21   1    -0.00  -0.00  -0.01    -0.00  -0.00   0.00     0.04   0.33  -0.16
    22   1    -0.02  -0.01   0.01     0.00   0.00  -0.00    -0.32  -0.04   0.25
    23   6     0.00   0.01   0.01    -0.00   0.00   0.00     0.06  -0.05  -0.09
    24   1     0.02   0.01   0.01     0.00   0.00   0.00    -0.32  -0.04  -0.25
    25   1     0.00   0.00  -0.01    -0.00  -0.00  -0.00     0.04   0.33   0.16
    26   6    -0.00   0.00  -0.01     0.00  -0.00   0.00    -0.04  -0.02  -0.04
    27   1    -0.00   0.00  -0.01     0.00  -0.00  -0.00    -0.01   0.19   0.03
    28   1     0.00   0.00  -0.02    -0.00   0.00  -0.00     0.17  -0.12   0.02
    29   6     0.00  -0.00   0.00     0.00  -0.00  -0.00    -0.00   0.05   0.06
    30   1     0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00   0.15   0.19
    31   6     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.01  -0.05  -0.04
    32   1    -0.03   0.00  -0.00    -0.01  -0.00   0.00     0.00   0.01  -0.11
    33   6     0.01   0.00  -0.00     0.01   0.00  -0.00     0.00  -0.01  -0.02
    34   6    -0.06  -0.00   0.00    -0.05  -0.00   0.00    -0.00   0.04  -0.01
    35   1     0.38   0.02  -0.02     0.29   0.01  -0.02     0.01   0.04  -0.02
    36   6     0.08   0.00  -0.00     0.08   0.00  -0.00     0.00   0.01   0.01
    37   1    -0.43  -0.03   0.02    -0.37  -0.02   0.02    -0.01  -0.05  -0.02
    38   6    -0.07  -0.00   0.01    -0.09  -0.00   0.00     0.00  -0.00   0.03
    39   1     0.39   0.03  -0.03     0.51   0.02  -0.03     0.00  -0.00   0.03
                     43                     44                     45
                      A                      B                      A
 Frequencies --    898.9353               922.0811               923.8041
 Red. masses --      2.1004                 4.6200                 4.5902
 Frc consts  --      1.0000                 2.3144                 2.3080
 IR Inten    --      2.8552                 1.7102                 3.9066
 RamAct Fr= 1--      0.7902                38.8840                 2.7487
  Dep-P Fr= 1--      0.0636                 0.7500                 0.4502
  Dep-U Fr= 1--      0.1195                 0.8571                 0.6209
 Alpha2 Fr= 1--      0.0151                 0.0000                 0.0168
 Beta2  Fr= 1--      0.0157                 5.5549                 0.2845
 AlphaG Fr= 1--    -13.1395                -0.0000                -4.9457
 Gamma2 Fr= 1--    -20.0861                88.3160                -1.0230
 Delta2 Fr= 1--      0.2632                -2.5781                 1.3086
 Raman1 Fr= 1--       3.161                155.536                 10.995
 ROA1   Fr= 1--   -1919.842               8395.839                -56.334
 CID1   Fr= 1--    -607.359                 53.980                 -5.124
 Raman2 Fr= 1--       0.189                 66.658                  3.413
 ROA2   Fr= 1--    -484.172               2140.209                -35.020
 CID2   Fr= 1--   -2563.405                 32.107                -10.259
 Raman3 Fr= 1--       0.378                133.316                  6.827
 ROA3   Fr= 1--   -1919.842               8395.839                -56.334
 CID3   Fr= 1--   -5082.219                 62.977                 -8.252
 RC180  Fr= 1--      -0.761                  0.714                  0.242
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00   0.01    -0.00   0.01   0.00     0.00  -0.00   0.01
     2   7     0.00  -0.00  -0.00     0.01  -0.02  -0.13     0.01  -0.02  -0.13
     3   7     0.01   0.00  -0.06    -0.00  -0.01  -0.00    -0.00  -0.01   0.00
     4   7    -0.01  -0.00  -0.06    -0.00  -0.01   0.00     0.00   0.01   0.00
     5   7    -0.00   0.00  -0.00     0.01  -0.02   0.13    -0.01   0.02  -0.13
     6   6    -0.00  -0.00  -0.02     0.00   0.14  -0.18     0.01   0.14  -0.18
     7   1     0.01   0.00  -0.01     0.02   0.04  -0.28     0.00   0.03  -0.29
     8   6    -0.00   0.00  -0.01    -0.02   0.13   0.18    -0.02   0.13   0.18
     9   1     0.02  -0.04   0.02    -0.02   0.02   0.25    -0.01   0.02   0.25
    10   6     0.00   0.04   0.01     0.00  -0.14   0.07     0.00  -0.14   0.07
    11   1    -0.03   0.04   0.01     0.02  -0.25  -0.32     0.02  -0.25  -0.32
    12   6    -0.02  -0.00   0.02     0.00  -0.11   0.02     0.00  -0.11   0.01
    13   6     0.04  -0.02   0.03     0.01  -0.01   0.05     0.01  -0.01   0.05
    14   1    -0.17   0.06   0.10    -0.06   0.05   0.13    -0.05   0.06   0.13
    15   6    -0.12  -0.02  -0.05    -0.00   0.00   0.00     0.00  -0.00  -0.00
    16   1    -0.10   0.09  -0.14    -0.01  -0.02   0.01     0.00  -0.00  -0.01
    17   6     0.02  -0.02   0.08     0.01   0.01   0.00    -0.00  -0.00  -0.00
    18   1    -0.01   0.00   0.42    -0.03   0.02   0.02     0.00  -0.00  -0.00
    19   1     0.01  -0.07  -0.19     0.00  -0.03   0.00     0.00   0.00   0.00
    20   6     0.10   0.07  -0.00    -0.00  -0.00  -0.01    -0.00  -0.00   0.00
    21   1     0.08   0.07  -0.27    -0.00  -0.04  -0.00    -0.00  -0.00   0.00
    22   1    -0.14   0.16   0.15     0.02   0.00  -0.01     0.00  -0.01  -0.00
    23   6    -0.10  -0.07  -0.00    -0.00  -0.00   0.01     0.00   0.00   0.00
    24   1     0.14  -0.16   0.15     0.02   0.00   0.01    -0.00   0.01  -0.00
    25   1    -0.08  -0.07  -0.27    -0.00  -0.04   0.00     0.00   0.00   0.00
    26   6    -0.02   0.02   0.08     0.01   0.01  -0.00     0.00   0.00  -0.00
    27   1    -0.01   0.07  -0.19     0.00  -0.03  -0.00    -0.00  -0.00   0.00
    28   1     0.01  -0.00   0.42    -0.03   0.02  -0.02    -0.00   0.00  -0.00
    29   6     0.12   0.02  -0.05    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    30   1     0.10  -0.09  -0.14    -0.01  -0.02  -0.01    -0.00   0.00  -0.01
    31   6    -0.04   0.02   0.03     0.01  -0.01  -0.05    -0.01   0.01   0.05
    32   1     0.17  -0.06   0.10    -0.06   0.05  -0.13     0.05  -0.06   0.13
    33   6     0.02   0.00   0.02     0.00  -0.11  -0.02    -0.00   0.11   0.01
    34   6    -0.00  -0.04   0.01     0.00  -0.14  -0.07    -0.00   0.14   0.07
    35   1     0.03  -0.04   0.01     0.02  -0.25   0.32    -0.02   0.25  -0.32
    36   6     0.00  -0.00  -0.01    -0.02   0.13  -0.18     0.02  -0.13   0.18
    37   1    -0.02   0.04   0.02    -0.02   0.02  -0.25     0.01  -0.02   0.25
    38   6     0.00   0.00  -0.02     0.00   0.14   0.18    -0.01  -0.14  -0.18
    39   1    -0.01  -0.00  -0.01     0.02   0.04   0.28    -0.00  -0.03  -0.29
                     46                     47                     48
                      B                      B                      A
 Frequencies --    943.0352               959.2096               960.7671
 Red. masses --      1.8257                 1.6034                 1.4773
 Frc consts  --      0.9566                 0.8692                 0.8034
 IR Inten    --      6.5759                11.6951                 4.8305
 RamAct Fr= 1--      0.5612                 0.1564                16.7862
  Dep-P Fr= 1--      0.7500                 0.7500                 0.5910
  Dep-U Fr= 1--      0.8571                 0.8571                 0.7429
 Alpha2 Fr= 1--      0.0000                 0.0000                 0.0497
 Beta2  Fr= 1--      0.0802                 0.0223                 2.0785
 AlphaG Fr= 1--      0.0000                 0.0000                 2.1012
 Gamma2 Fr= 1--     -2.1826                 3.1755              -411.6852
 Delta2 Fr= 1--     -0.4413                 0.8704                -2.3466
 Raman1 Fr= 1--       2.245                  0.626                 67.145
 ROA1   Fr= 1--    -223.649                332.702             -39596.872
 CID1   Fr= 1--     -99.631                531.814               -589.724
 Raman2 Fr= 1--       0.962                  0.268                 24.942
 ROA2   Fr= 1--     -48.852                 69.250              -9861.672
 CID2   Fr= 1--     -50.779                258.285               -395.384
 Raman3 Fr= 1--       1.924                  0.536                 49.884
 ROA3   Fr= 1--    -223.649                332.702             -39596.872
 CID3   Fr= 1--    -116.236                620.450               -793.778
 RC180  Fr= 1--       0.714                  0.714                  0.486
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
     2   7    -0.00  -0.00  -0.00     0.00  -0.01  -0.00     0.00  -0.00  -0.00
     3   7    -0.01   0.01   0.08     0.03   0.01  -0.03     0.04   0.00   0.00
     4   7    -0.01   0.01  -0.08     0.03   0.01   0.03    -0.04  -0.00   0.00
     5   7    -0.00  -0.00   0.00     0.00  -0.01   0.00    -0.00   0.00  -0.00
     6   6     0.00   0.00   0.01     0.01   0.00  -0.01     0.00   0.00  -0.00
     7   1    -0.02   0.00   0.00    -0.05   0.01   0.00    -0.04   0.00  -0.01
     8   6    -0.00   0.00   0.01     0.00  -0.00  -0.00     0.00   0.00   0.00
     9   1    -0.01   0.04  -0.02    -0.01  -0.04   0.02    -0.01  -0.02   0.01
    10   6    -0.00  -0.03  -0.01    -0.01   0.02   0.00    -0.01   0.00  -0.00
    11   1     0.02  -0.04  -0.05     0.05   0.02  -0.00     0.06  -0.00  -0.02
    12   6     0.01   0.00  -0.01     0.04  -0.00   0.01     0.04  -0.00   0.01
    13   6    -0.04   0.06  -0.01    -0.12  -0.01  -0.00    -0.13  -0.00  -0.01
    14   1     0.18   0.02  -0.04     0.60   0.02   0.09     0.67   0.00   0.07
    15   6     0.05  -0.05   0.01    -0.01  -0.01  -0.00    -0.02   0.00  -0.01
    16   1     0.07   0.15  -0.06    -0.03  -0.14  -0.01    -0.02   0.02  -0.08
    17   6    -0.11  -0.02   0.01     0.01   0.07   0.04    -0.01  -0.01   0.01
    18   1     0.27  -0.19   0.07    -0.14   0.14   0.08     0.02  -0.02   0.06
    19   1    -0.04   0.37   0.10    -0.01  -0.09   0.07    -0.00   0.02  -0.07
    20   6     0.04   0.00  -0.07     0.01  -0.04  -0.01     0.02   0.01   0.00
    21   1     0.05   0.25   0.07     0.01  -0.07  -0.06     0.02   0.01  -0.06
    22   1     0.00  -0.18  -0.16    -0.02  -0.10  -0.04    -0.04   0.03   0.04
    23   6     0.04   0.00   0.07     0.01  -0.04   0.01    -0.02  -0.01   0.00
    24   1     0.00  -0.18   0.16    -0.02  -0.10   0.04     0.04  -0.03   0.04
    25   1     0.05   0.25  -0.07     0.01  -0.07   0.06    -0.02  -0.01  -0.06
    26   6    -0.11  -0.02  -0.01     0.01   0.07  -0.04     0.01   0.01   0.01
    27   1    -0.04   0.37  -0.10    -0.01  -0.09  -0.07     0.00  -0.02  -0.07
    28   1     0.27  -0.19  -0.07    -0.14   0.14  -0.08    -0.02   0.02   0.06
    29   6     0.05  -0.05  -0.01    -0.01  -0.01   0.00     0.02  -0.00  -0.01
    30   1     0.07   0.15   0.06    -0.03  -0.14   0.01     0.02  -0.02  -0.08
    31   6    -0.04   0.06   0.01    -0.12  -0.01   0.00     0.13   0.00  -0.01
    32   1     0.18   0.02   0.04     0.60   0.02  -0.09    -0.67  -0.00   0.07
    33   6     0.01   0.00   0.01     0.04  -0.00  -0.01    -0.04   0.00   0.01
    34   6    -0.00  -0.03   0.01    -0.01   0.02  -0.00     0.01  -0.00  -0.00
    35   1     0.02  -0.04   0.05     0.05   0.02   0.00    -0.06   0.00  -0.02
    36   6    -0.00   0.00  -0.01     0.00  -0.00   0.00    -0.00  -0.00   0.00
    37   1    -0.01   0.04   0.02    -0.01  -0.04  -0.02     0.01   0.02   0.01
    38   6     0.00   0.00  -0.01     0.01   0.00   0.01    -0.00  -0.00  -0.00
    39   1    -0.02   0.00  -0.00    -0.05   0.01  -0.00     0.04  -0.00  -0.01
                     49                     50                     51
                      B                      B                      A
 Frequencies --    962.9280              1007.2084              1012.3833
 Red. masses --      2.0879                 2.1310                 2.2758
 Frc consts  --      1.1406                 1.2737                 1.3743
 IR Inten    --      3.0803                16.1337                16.0644
 RamAct Fr= 1--     10.1913                12.0489                86.1648
  Dep-P Fr= 1--      0.7500                 0.7500                 0.2632
  Dep-U Fr= 1--      0.8571                 0.8571                 0.4167
 Alpha2 Fr= 1--      0.0000                 0.0000                 0.9839
 Beta2  Fr= 1--      1.4559                 1.7213                 5.9844
 AlphaG Fr= 1--      0.0000                 0.0000               149.7601
 Gamma2 Fr= 1--     62.7170               -27.4522               -18.2094
 Delta2 Fr= 1--      4.6153                 5.8780               -18.9813
 Raman1 Fr= 1--      40.765                 48.196                344.659
 ROA1   Fr= 1--    6168.526              -2447.315              -2355.508
 CID1   Fr= 1--     151.318                -50.779                 -6.834
 Raman2 Fr= 1--      17.471                 20.655                 71.812
 ROA2   Fr= 1--    1468.286               -705.877               -285.176
 CID2   Fr= 1--      84.042                -34.174                 -3.971
 Raman3 Fr= 1--      34.942                 41.310                143.625
 ROA3   Fr= 1--    6168.526              -2447.315              -2355.508
 CID3   Fr= 1--     176.538                -59.242                -16.400
 RC180  Fr= 1--       0.714                  0.714                 -0.167
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00  -0.00     0.00  -0.02   0.00    -0.00   0.00  -0.00
     2   7    -0.00  -0.01   0.01    -0.01   0.16  -0.01    -0.01   0.17  -0.01
     3   7    -0.02   0.00  -0.04    -0.00   0.01  -0.01    -0.00   0.01   0.00
     4   7    -0.02   0.00   0.04    -0.00   0.01   0.01     0.00  -0.01   0.00
     5   7    -0.00  -0.01  -0.01    -0.01   0.16   0.01     0.01  -0.17  -0.01
     6   6    -0.00  -0.00  -0.00    -0.00  -0.06   0.05    -0.00  -0.06   0.05
     7   1     0.03   0.02   0.01     0.03  -0.37  -0.24     0.05  -0.35  -0.23
     8   6    -0.00   0.00  -0.01     0.00   0.01   0.00     0.00  -0.00  -0.00
     9   1     0.01  -0.02   0.01    -0.01   0.38  -0.23    -0.01   0.40  -0.25
    10   6     0.01   0.02   0.01     0.01  -0.08  -0.03     0.01  -0.10  -0.04
    11   1    -0.04   0.03   0.04     0.01  -0.10  -0.07     0.01  -0.11  -0.06
    12   6    -0.02  -0.00  -0.00     0.00   0.00  -0.00     0.00   0.01  -0.00
    13   6     0.07   0.00   0.00    -0.01  -0.02   0.06    -0.01  -0.01   0.07
    14   1    -0.39   0.05   0.02    -0.00   0.07   0.17    -0.01   0.07   0.17
    15   6     0.01  -0.04   0.01    -0.00   0.00  -0.02     0.00  -0.01  -0.03
    16   1     0.01  -0.08   0.03    -0.00  -0.00  -0.03     0.00  -0.00  -0.03
    17   6    -0.03   0.12   0.10     0.00   0.00   0.02     0.00  -0.01   0.00
    18   1    -0.12   0.17   0.21    -0.01   0.01   0.07     0.01  -0.02   0.04
    19   1    -0.04  -0.00   0.23     0.00  -0.02   0.02     0.00  -0.00   0.01
    20   6     0.04  -0.08  -0.07     0.00  -0.01  -0.00     0.00   0.00   0.01
    21   1     0.04   0.00  -0.08     0.00  -0.03  -0.02     0.00   0.01   0.01
    22   1    -0.04  -0.32  -0.18     0.00  -0.02  -0.01    -0.00   0.01   0.01
    23   6     0.04  -0.08   0.07     0.00  -0.01   0.00    -0.00  -0.00   0.01
    24   1    -0.04  -0.32   0.18     0.00  -0.02   0.01     0.00  -0.01   0.01
    25   1     0.04   0.00   0.08     0.00  -0.03   0.02    -0.00  -0.01   0.01
    26   6    -0.03   0.12  -0.10     0.00   0.00  -0.02    -0.00   0.01   0.00
    27   1    -0.04  -0.00  -0.23     0.00  -0.02  -0.02    -0.00   0.00   0.01
    28   1    -0.12   0.17  -0.21    -0.01   0.01  -0.07    -0.01   0.02   0.04
    29   6     0.01  -0.04  -0.01    -0.00   0.00   0.02    -0.00   0.01  -0.03
    30   1     0.01  -0.08  -0.03    -0.00  -0.00   0.03    -0.00   0.00  -0.03
    31   6     0.07   0.00  -0.00    -0.01  -0.02  -0.06     0.01   0.01   0.07
    32   1    -0.39   0.05  -0.02    -0.00   0.07  -0.17     0.01  -0.07   0.17
    33   6    -0.02  -0.00   0.00     0.00   0.00   0.00    -0.00  -0.01  -0.00
    34   6     0.01   0.02  -0.01     0.01  -0.08   0.03    -0.01   0.10  -0.04
    35   1    -0.04   0.03  -0.04     0.01  -0.10   0.07    -0.01   0.11  -0.06
    36   6    -0.00   0.00   0.01     0.00   0.01  -0.00    -0.00   0.00  -0.00
    37   1     0.01  -0.02  -0.01    -0.01   0.38   0.23     0.01  -0.40  -0.25
    38   6    -0.00  -0.00   0.00    -0.00  -0.06  -0.05     0.00   0.06   0.05
    39   1     0.03   0.02  -0.01     0.03  -0.37   0.24    -0.05   0.35  -0.23
                     52                     53                     54
                      B                      B                      A
 Frequencies --   1061.9465              1063.6222              1064.2156
 Red. masses --      1.4776                 1.5365                 1.3924
 Frc consts  --      0.9818                 1.0241                 0.9291
 IR Inten    --     47.5000                39.5892               146.9072
 RamAct Fr= 1--     46.9420                14.8449                85.0076
  Dep-P Fr= 1--      0.7500                 0.7500                 0.5711
  Dep-U Fr= 1--      0.8571                 0.8571                 0.7270
 Alpha2 Fr= 1--      0.0000                 0.0000                 0.2867
 Beta2  Fr= 1--      6.7060                 2.1207                10.3006
 AlphaG Fr= 1--     -0.0000                 0.0000                49.6201
 Gamma2 Fr= 1--    282.7457               183.0934              -213.8582
 Delta2 Fr= 1--     13.4370                 2.1216               -18.1692
 Raman1 Fr= 1--     187.768                 59.380                340.030
 ROA1   Fr= 1--   27573.573              17644.856             -21111.802
 CID1   Fr= 1--     146.849                297.153                -62.088
 Raman2 Fr= 1--      80.472                 25.448                123.608
 ROA2   Fr= 1--    6678.402               4377.268              -4987.243
 CID2   Fr= 1--      82.990                172.005                -40.347
 Raman3 Fr= 1--     160.944                 50.897                247.215
 ROA3   Fr= 1--   27573.573              17644.856             -21111.802
 CID3   Fr= 1--     171.324                346.679                -85.398
 RC180  Fr= 1--       0.714                  0.714                  0.454
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.01   0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
     2   7     0.00  -0.05  -0.01    -0.00   0.04   0.01     0.00  -0.06  -0.01
     3   7     0.01  -0.01  -0.01     0.01   0.00  -0.01     0.00  -0.01  -0.01
     4   7     0.01  -0.01   0.01     0.01   0.00   0.01    -0.00   0.01  -0.01
     5   7     0.00  -0.05   0.01    -0.00   0.04  -0.01    -0.00   0.06  -0.01
     6   6     0.00   0.01  -0.03    -0.00   0.01   0.02     0.00   0.01  -0.04
     7   1    -0.01   0.05   0.01    -0.00   0.00   0.02    -0.00   0.04  -0.01
     8   6     0.00   0.03  -0.04     0.00  -0.04   0.03     0.00   0.05  -0.05
     9   1    -0.00   0.27  -0.18     0.00  -0.29   0.18    -0.00   0.37  -0.25
    10   6    -0.00  -0.02   0.06     0.00   0.02  -0.05    -0.00  -0.03   0.07
    11   1    -0.03   0.08   0.43     0.02  -0.05  -0.31    -0.03   0.09   0.52
    12   6     0.00  -0.01  -0.02    -0.00   0.00   0.01     0.00  -0.01  -0.02
    13   6    -0.01  -0.01   0.01     0.00  -0.02  -0.01    -0.00   0.00   0.01
    14   1     0.03   0.00   0.03     0.01  -0.04  -0.03     0.02   0.03   0.05
    15   6    -0.02   0.05   0.00    -0.03   0.06  -0.01     0.00   0.00   0.01
    16   1    -0.01   0.20  -0.10    -0.01   0.27  -0.08    -0.00  -0.00  -0.02
    17   6     0.00  -0.04   0.05     0.01  -0.05   0.06    -0.01   0.01   0.01
    18   1     0.05  -0.06   0.24     0.06  -0.07   0.31    -0.00   0.00   0.01
    19   1     0.01   0.01  -0.07     0.01   0.01  -0.06    -0.01   0.01  -0.01
    20   6     0.00   0.01  -0.05     0.00   0.01  -0.06     0.00  -0.01  -0.01
    21   1    -0.00  -0.20  -0.06    -0.00  -0.23  -0.07     0.00  -0.02  -0.03
    22   1     0.07   0.06  -0.05     0.08   0.06  -0.06    -0.01  -0.03  -0.01
    23   6     0.00   0.01   0.05     0.00   0.01   0.06    -0.00   0.01  -0.01
    24   1     0.07   0.06   0.05     0.08   0.06   0.06     0.01   0.03  -0.01
    25   1    -0.00  -0.20   0.06    -0.00  -0.23   0.07    -0.00   0.02  -0.03
    26   6     0.00  -0.04  -0.05     0.01  -0.05  -0.06     0.01  -0.01   0.01
    27   1     0.01   0.01   0.07     0.01   0.01   0.06     0.01  -0.01  -0.01
    28   1     0.05  -0.06  -0.24     0.06  -0.07  -0.31     0.00  -0.00   0.01
    29   6    -0.02   0.05  -0.00    -0.03   0.06   0.01    -0.00  -0.00   0.01
    30   1    -0.01   0.20   0.10    -0.01   0.27   0.08     0.00   0.00  -0.02
    31   6    -0.01  -0.01  -0.01     0.00  -0.02   0.01     0.00  -0.00   0.01
    32   1     0.03   0.00  -0.03     0.01  -0.04   0.03    -0.02  -0.03   0.05
    33   6     0.00  -0.01   0.02    -0.00   0.00  -0.01    -0.00   0.01  -0.02
    34   6    -0.00  -0.02  -0.06     0.00   0.02   0.05     0.00   0.03   0.07
    35   1    -0.03   0.08  -0.43     0.02  -0.05   0.31     0.03  -0.09   0.52
    36   6     0.00   0.03   0.04     0.00  -0.04  -0.03    -0.00  -0.05  -0.05
    37   1    -0.00   0.27   0.18     0.00  -0.29  -0.18     0.00  -0.37  -0.25
    38   6     0.00   0.01   0.03    -0.00   0.01  -0.02    -0.00  -0.01  -0.04
    39   1    -0.01   0.05  -0.01    -0.00   0.00  -0.02     0.00  -0.04  -0.01
                     55                     56                     57
                      A                      A                      B
 Frequencies --   1074.1941              1078.4917              1100.5498
 Red. masses --      4.0317                 1.7311                 1.9122
 Frc consts  --      2.7409                 1.1863                 1.3646
 IR Inten    --     12.6541                 0.6377                 5.8839
 RamAct Fr= 1--     10.0310                 9.6681                 5.4740
  Dep-P Fr= 1--      0.5703                 0.3419                 0.7500
  Dep-U Fr= 1--      0.7264                 0.5095                 0.8571
 Alpha2 Fr= 1--      0.0340                 0.0871                 0.0000
 Beta2  Fr= 1--      1.2144                 0.8210                 0.7820
 AlphaG Fr= 1--    -56.1396                -3.5141                 0.0000
 Gamma2 Fr= 1--   -221.4951                 5.8170                66.3258
 Delta2 Fr= 1--      5.6890                -0.7632                -1.5975
 Raman1 Fr= 1--      40.124                 38.673                 21.896
 ROA1   Fr= 1--  -21081.482                534.012               6316.157
 CID1   Fr= 1--    -525.407                 13.809                288.463
 Raman2 Fr= 1--      14.573                  9.852                  9.384
 ROA2   Fr= 1--   -5361.395                145.715               1604.600
 CID2   Fr= 1--    -367.901                 14.790                170.994
 Raman3 Fr= 1--      29.146                 19.705                 18.768
 ROA3   Fr= 1--  -21081.482                534.012               6316.157
 CID3   Fr= 1--    -723.310                 27.101                336.540
 RC180  Fr= 1--       0.453                  0.019                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00   0.00   0.01    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
     2   7    -0.00   0.05   0.00     0.00  -0.01  -0.00    -0.00   0.05  -0.00
     3   7     0.04   0.02  -0.16     0.00   0.00   0.01     0.03   0.01  -0.07
     4   7    -0.04  -0.02  -0.16    -0.00  -0.00   0.01     0.03   0.01   0.07
     5   7     0.00  -0.05   0.00    -0.00   0.01  -0.00    -0.00   0.05   0.00
     6   6    -0.00   0.01  -0.00     0.00   0.00  -0.00    -0.00   0.04  -0.01
     7   1     0.01  -0.05  -0.06    -0.00   0.02   0.01    -0.01   0.09   0.04
     8   6     0.00  -0.01   0.01     0.00   0.00  -0.00     0.00  -0.04  -0.02
     9   1     0.01  -0.09   0.05     0.00   0.03  -0.02     0.01  -0.12   0.03
    10   6    -0.00   0.03  -0.00    -0.00  -0.01   0.01     0.00  -0.02   0.00
    11   1    -0.01   0.05   0.08    -0.00   0.00   0.05    -0.01   0.02   0.17
    12   6     0.00  -0.03  -0.01    -0.00   0.00  -0.00     0.00  -0.02  -0.01
    13   6     0.00  -0.12   0.01     0.00  -0.01   0.00    -0.00  -0.06   0.02
    14   1     0.01  -0.04   0.11     0.00  -0.04  -0.04     0.01  -0.00   0.09
    15   6    -0.02   0.22   0.12     0.02   0.05  -0.00    -0.03   0.08   0.08
    16   1     0.01   0.33   0.13     0.02   0.06   0.02    -0.05  -0.16   0.27
    17   6     0.01  -0.01   0.10     0.03  -0.06  -0.06    -0.00  -0.06   0.00
    18   1    -0.02   0.00  -0.28     0.04  -0.06  -0.26     0.05  -0.09  -0.20
    19   1     0.02   0.02   0.23     0.04  -0.01  -0.11     0.02   0.04   0.35
    20   6    -0.02  -0.08  -0.07    -0.00   0.14   0.05    -0.01   0.02  -0.06
    21   1    -0.01  -0.14  -0.04     0.01   0.24   0.21     0.02   0.23   0.19
    22   1     0.06   0.20   0.06     0.09   0.46   0.22     0.08  -0.08  -0.15
    23   6     0.02   0.08  -0.07     0.00  -0.14   0.05    -0.01   0.02   0.06
    24   1    -0.06  -0.20   0.06    -0.09  -0.46   0.22     0.08  -0.08   0.15
    25   1     0.01   0.14  -0.04    -0.01  -0.24   0.21     0.02   0.23  -0.19
    26   6    -0.01   0.01   0.10    -0.03   0.06  -0.06    -0.00  -0.06  -0.00
    27   1    -0.02  -0.02   0.23    -0.04   0.01  -0.11     0.02   0.04  -0.35
    28   1     0.02  -0.00  -0.28    -0.04   0.06  -0.26     0.05  -0.09   0.20
    29   6     0.02  -0.22   0.12    -0.02  -0.05  -0.00    -0.03   0.08  -0.08
    30   1    -0.01  -0.33   0.13    -0.02  -0.06   0.02    -0.05  -0.16  -0.27
    31   6    -0.00   0.12   0.01    -0.00   0.01   0.00    -0.00  -0.06  -0.02
    32   1    -0.01   0.04   0.11    -0.00   0.04  -0.04     0.01  -0.00  -0.09
    33   6    -0.00   0.03  -0.01     0.00  -0.00  -0.00     0.00  -0.02   0.01
    34   6     0.00  -0.03  -0.00     0.00   0.01   0.01     0.00  -0.02  -0.00
    35   1     0.01  -0.05   0.08     0.00  -0.00   0.05    -0.01   0.02  -0.17
    36   6    -0.00   0.01   0.01    -0.00  -0.00  -0.00     0.00  -0.04   0.02
    37   1    -0.01   0.09   0.05    -0.00  -0.03  -0.02     0.01  -0.12  -0.03
    38   6     0.00  -0.01  -0.00    -0.00  -0.00  -0.00    -0.00   0.04   0.01
    39   1    -0.01   0.05  -0.06     0.00  -0.02   0.01    -0.01   0.09  -0.04
                     58                     59                     60
                      B                      A                      A
 Frequencies --   1105.1744              1111.4035              1115.5841
 Red. masses --      2.4686                 2.2619                 2.7589
 Frc consts  --      1.7765                 1.6461                 2.0230
 IR Inten    --      1.6981                 2.1472                15.9117
 RamAct Fr= 1--     17.4346               179.8927                20.2769
  Dep-P Fr= 1--      0.7500                 0.3177                 0.1191
  Dep-U Fr= 1--      0.8571                 0.4822                 0.2128
 Alpha2 Fr= 1--      0.0000                 1.7488                 0.3387
 Beta2  Fr= 1--      2.4907                14.4565                 0.7191
 AlphaG Fr= 1--      0.0000               194.7784              -100.5945
 Gamma2 Fr= 1--    163.4538              -140.9453               -99.1334
 Delta2 Fr= 1--     29.4134               -26.6014                 1.7108
 Raman1 Fr= 1--      69.738                719.571                 81.107
 ROA1   Fr= 1--   16632.791             -14381.996              -9462.066
 CID1   Fr= 1--     238.503                -19.987               -116.661
 Raman2 Fr= 1--      29.888                173.479                  8.629
 ROA2   Fr= 1--    3687.584              -3169.877              -2392.889
 CID2   Fr= 1--     123.381                -18.272               -277.299
 Raman3 Fr= 1--      59.776                346.957                 17.259
 ROA3   Fr= 1--   16632.791             -14381.996              -9462.066
 CID3   Fr= 1--     278.253                -41.452               -548.253
 RC180  Fr= 1--       0.714                 -0.036                 -0.574
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00  -0.01  -0.00     0.00   0.00  -0.00     0.00   0.00   0.00
     2   7    -0.00   0.10  -0.01    -0.00   0.10  -0.00     0.00   0.00   0.00
     3   7    -0.02   0.00   0.04     0.00   0.01  -0.01     0.03   0.01  -0.10
     4   7    -0.02   0.00  -0.04    -0.00  -0.01  -0.01    -0.03  -0.01  -0.10
     5   7    -0.00   0.10   0.01     0.00  -0.10  -0.00    -0.00  -0.00   0.00
     6   6    -0.01   0.12  -0.00    -0.00   0.13  -0.01     0.00  -0.04  -0.00
     7   1    -0.03   0.38   0.23    -0.04   0.36   0.19     0.02  -0.17  -0.12
     8   6     0.01  -0.11  -0.06     0.01  -0.11  -0.06    -0.00   0.03   0.02
     9   1     0.01  -0.25   0.01     0.01  -0.32   0.06    -0.00   0.05   0.02
    10   6     0.01  -0.11  -0.00     0.00  -0.09  -0.00    -0.00   0.05   0.00
    11   1    -0.01  -0.04   0.29    -0.02  -0.01   0.33    -0.00   0.05  -0.02
    12   6     0.00  -0.00  -0.02     0.00  -0.02  -0.02     0.00  -0.03   0.00
    13   6    -0.00   0.01   0.04    -0.00  -0.02   0.04    -0.00  -0.06  -0.01
    14   1    -0.03   0.10   0.15    -0.01   0.10   0.18     0.03   0.04   0.10
    15   6     0.02  -0.05  -0.05    -0.01  -0.03   0.02    -0.06  -0.08   0.16
    16   1     0.03   0.04  -0.09    -0.01  -0.06   0.07    -0.07  -0.27   0.32
    17   6     0.00   0.03  -0.01     0.01   0.00  -0.03     0.01   0.03  -0.10
    18   1    -0.03   0.05   0.07    -0.01   0.01   0.06    -0.07   0.08   0.10
    19   1    -0.01  -0.02  -0.13     0.00  -0.02  -0.04    -0.01  -0.03  -0.23
    20   6     0.00  -0.01   0.04    -0.01   0.02   0.01    -0.03   0.07   0.03
    21   1    -0.01  -0.06  -0.07    -0.01   0.03   0.04    -0.02   0.10   0.13
    22   1    -0.05   0.02   0.07     0.01  -0.07  -0.05     0.04  -0.22  -0.17
    23   6     0.00  -0.01  -0.04     0.01  -0.02   0.01     0.03  -0.07   0.03
    24   1    -0.05   0.02  -0.07    -0.01   0.07  -0.05    -0.04   0.22  -0.17
    25   1    -0.01  -0.06   0.07     0.01  -0.03   0.04     0.02  -0.10   0.13
    26   6     0.00   0.03   0.01    -0.01  -0.00  -0.03    -0.01  -0.03  -0.10
    27   1    -0.01  -0.02   0.13    -0.00   0.02  -0.04     0.01   0.03  -0.23
    28   1    -0.03   0.05  -0.07     0.01  -0.01   0.06     0.07  -0.08   0.10
    29   6     0.02  -0.05   0.05     0.01   0.03   0.02     0.06   0.08   0.16
    30   1     0.03   0.04   0.09     0.01   0.06   0.07     0.07   0.27   0.32
    31   6    -0.00   0.01  -0.04     0.00   0.02   0.04     0.00   0.06  -0.01
    32   1    -0.03   0.10  -0.15     0.01  -0.10   0.18    -0.03  -0.04   0.10
    33   6     0.00  -0.00   0.02    -0.00   0.02  -0.02    -0.00   0.03   0.00
    34   6     0.01  -0.11   0.00    -0.00   0.09  -0.00     0.00  -0.05   0.00
    35   1    -0.01  -0.04  -0.29     0.02   0.01   0.33     0.00  -0.05  -0.02
    36   6     0.01  -0.11   0.06    -0.01   0.11  -0.06     0.00  -0.03   0.02
    37   1     0.01  -0.25  -0.01    -0.01   0.32   0.06     0.00  -0.05   0.02
    38   6    -0.01   0.12   0.00     0.00  -0.13  -0.01    -0.00   0.04  -0.00
    39   1    -0.03   0.38  -0.23     0.04  -0.36   0.19    -0.02   0.17  -0.12
                     61                     62                     63
                      A                      B                      A
 Frequencies --   1153.1932              1174.2867              1230.0317
 Red. masses --      2.4488                 2.0806                 1.4807
 Frc consts  --      1.9187                 1.6904                 1.3199
 IR Inten    --     11.1596                 1.8121                 3.7457
 RamAct Fr= 1--     38.3328                10.2921                84.5995
  Dep-P Fr= 1--      0.1245                 0.7500                 0.1492
  Dep-U Fr= 1--      0.2215                 0.8571                 0.2596
 Alpha2 Fr= 1--      0.6317                 0.0000                 1.3106
 Beta2  Fr= 1--      1.4151                 1.4703                 3.6602
 AlphaG Fr= 1--    -37.5840                -0.0000                50.6526
 Gamma2 Fr= 1--    -35.4674                66.4685                52.5055
 Delta2 Fr= 1--      1.1207                 4.4362               -20.7573
 Raman1 Fr= 1--     153.331                 41.169                338.398
 ROA1   Fr= 1--   -3369.011               6522.937               4376.292
 CID1   Fr= 1--     -21.972                158.445                 12.932
 Raman2 Fr= 1--      16.982                 17.644                 43.922
 ROA2   Fr= 1--    -860.183               1559.755               1426.190
 CID2   Fr= 1--     -50.654                 88.403                 32.471
 Raman3 Fr= 1--      33.963                 35.287                 87.844
 ROA3   Fr= 1--   -3369.011               6522.937               4376.292
 CID3   Fr= 1--     -99.196                184.852                 49.819
 RC180  Fr= 1--      -0.557                  0.714                 -0.481
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00   0.00  -0.00
     2   7     0.00  -0.02  -0.01    -0.00   0.02   0.02    -0.00   0.01   0.04
     3   7     0.02   0.00   0.03     0.02   0.00  -0.06    -0.00  -0.02   0.02
     4   7    -0.02  -0.00   0.03     0.02   0.00   0.06     0.00   0.02   0.02
     5   7    -0.00   0.02  -0.01    -0.00   0.02  -0.02     0.00  -0.01   0.04
     6   6    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00   0.00  -0.01
     7   1    -0.01   0.02   0.02     0.01  -0.10  -0.10     0.02  -0.16  -0.16
     8   6     0.00   0.00   0.00    -0.00   0.01  -0.00    -0.00   0.02  -0.00
     9   1     0.00   0.06  -0.03     0.00  -0.11   0.07     0.00  -0.14   0.09
    10   6    -0.00  -0.00   0.00    -0.00   0.03  -0.01     0.00   0.02  -0.02
    11   1     0.00  -0.01  -0.01    -0.01   0.06   0.10    -0.01   0.06   0.14
    12   6    -0.00   0.01   0.01     0.00  -0.04  -0.01     0.00  -0.05  -0.02
    13   6    -0.00   0.01  -0.00    -0.00  -0.01  -0.02    -0.00   0.03  -0.02
    14   1     0.06  -0.04  -0.04    -0.00   0.17   0.19    -0.00   0.18   0.15
    15   6    -0.14   0.02  -0.08     0.03  -0.06   0.17    -0.05  -0.06  -0.01
    16   1    -0.12   0.10   0.09     0.06   0.15   0.18    -0.07  -0.24  -0.03
    17   6     0.14  -0.02   0.01    -0.06   0.03  -0.03     0.00   0.05   0.03
    18   1    -0.16   0.12   0.12     0.02  -0.00  -0.01    -0.08   0.08  -0.29
    19   1     0.10  -0.34   0.24    -0.06   0.14  -0.46    -0.02  -0.04  -0.03
    20   6    -0.13   0.01  -0.01     0.00   0.01   0.01    -0.02  -0.05  -0.01
    21   1    -0.10  -0.13   0.27    -0.01  -0.16  -0.13    -0.03  -0.11  -0.03
    22   1     0.18  -0.05  -0.16    -0.02   0.03   0.03     0.02   0.33   0.19
    23   6     0.13  -0.01  -0.01     0.00   0.01  -0.01     0.02   0.05  -0.01
    24   1    -0.18   0.05  -0.16    -0.02   0.03  -0.03    -0.02  -0.33   0.19
    25   1     0.10   0.13   0.27    -0.01  -0.16   0.13     0.03   0.11  -0.03
    26   6    -0.14   0.02   0.01    -0.06   0.03   0.03    -0.00  -0.05   0.03
    27   1    -0.10   0.34   0.24    -0.06   0.14   0.46     0.02   0.04  -0.03
    28   1     0.16  -0.12   0.12     0.02  -0.00   0.01     0.08  -0.08  -0.29
    29   6     0.14  -0.02  -0.08     0.03  -0.06  -0.17     0.05   0.06  -0.01
    30   1     0.12  -0.10   0.09     0.06   0.15  -0.18     0.07   0.24  -0.03
    31   6     0.00  -0.01  -0.00    -0.00  -0.01   0.02     0.00  -0.03  -0.02
    32   1    -0.06   0.04  -0.04    -0.00   0.17  -0.19     0.00  -0.18   0.15
    33   6     0.00  -0.01   0.01     0.00  -0.04   0.01    -0.00   0.05  -0.02
    34   6     0.00   0.00   0.00    -0.00   0.03   0.01    -0.00  -0.02  -0.02
    35   1    -0.00   0.01  -0.01    -0.01   0.06  -0.10     0.01  -0.06   0.14
    36   6    -0.00  -0.00   0.00    -0.00   0.01   0.00     0.00  -0.02  -0.00
    37   1    -0.00  -0.06  -0.03     0.00  -0.11  -0.07    -0.00   0.14   0.09
    38   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.00  -0.01
    39   1     0.01  -0.02   0.02     0.01  -0.10   0.10    -0.02   0.16  -0.16
                     64                     65                     66
                      B                      A                      A
 Frequencies --   1231.3838              1241.1498              1269.4838
 Red. masses --      1.6074                 1.5040                 1.3489
 Frc consts  --      1.4360                 1.3651                 1.2808
 IR Inten    --      0.9850                 6.4924                58.7724
 RamAct Fr= 1--     60.8376                37.7928                38.6284
  Dep-P Fr= 1--      0.7500                 0.3702                 0.1768
  Dep-U Fr= 1--      0.8571                 0.5403                 0.3005
 Alpha2 Fr= 1--      0.0000                 0.3104                 0.5575
 Beta2  Fr= 1--      8.6911                 3.4034                 1.9346
 AlphaG Fr= 1--      0.0000                 2.3950                 4.3344
 Gamma2 Fr= 1--    512.6069               -75.7743                55.8921
 Delta2 Fr= 1--     14.7197                -5.6545                -4.2551
 Raman1 Fr= 1--     243.350                151.171                154.514
 ROA1   Fr= 1--   49681.297              -7455.275               5229.477
 CID1   Fr= 1--     204.155                -49.317                 33.845
 Raman2 Fr= 1--     104.293                 40.841                 23.215
 ROA2   Fr= 1--   12184.808              -1773.346               1375.451
 CID2   Fr= 1--     116.832                -43.421                 59.248
 Raman3 Fr= 1--     208.586                 81.682                 46.430
 ROA3   Fr= 1--   49681.297              -7455.275               5229.477
 CID3   Fr= 1--     238.181                -91.272                112.631
 RC180  Fr= 1--       0.714                  0.081                 -0.399
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00  -0.00     0.00   0.00   0.00     0.00   0.00  -0.00
     2   7     0.01  -0.01  -0.08     0.00  -0.01  -0.06    -0.00   0.00   0.00
     3   7     0.01   0.02  -0.05     0.01   0.01  -0.04     0.01   0.01   0.01
     4   7     0.01   0.02   0.05    -0.01  -0.01  -0.04    -0.01  -0.01   0.01
     5   7     0.01  -0.01   0.08    -0.00   0.01  -0.06     0.00  -0.00   0.00
     6   6    -0.00  -0.02   0.02     0.00  -0.01   0.01    -0.00   0.01  -0.00
     7   1    -0.03   0.30   0.33    -0.03   0.27   0.28     0.01  -0.06  -0.07
     8   6     0.00  -0.04   0.01     0.00  -0.03   0.00     0.00   0.00  -0.01
     9   1    -0.00   0.28  -0.18    -0.00   0.22  -0.15     0.00  -0.02   0.01
    10   6    -0.00  -0.02   0.03    -0.00  -0.02   0.03    -0.00   0.00  -0.01
    11   1     0.02  -0.11  -0.28     0.02  -0.10  -0.25    -0.00   0.02   0.07
    12   6    -0.01   0.07   0.04    -0.00   0.06   0.03    -0.00  -0.02   0.02
    13   6    -0.00  -0.03   0.02    -0.00  -0.02   0.02    -0.00   0.00  -0.00
    14   1     0.01  -0.14  -0.10     0.01  -0.08  -0.05     0.02  -0.05  -0.06
    15   6     0.01  -0.02   0.04    -0.04  -0.04   0.01    -0.06  -0.00  -0.03
    16   1     0.02   0.05   0.16    -0.06  -0.25   0.09    -0.06  -0.09   0.24
    17   6    -0.02   0.01  -0.00    -0.01   0.04   0.01    -0.02  -0.01  -0.03
    18   1     0.01  -0.01   0.01    -0.04   0.05  -0.20     0.02  -0.03  -0.17
    19   1    -0.02   0.05  -0.11    -0.02   0.01   0.02     0.01   0.03   0.50
    20   6     0.00   0.00   0.00     0.00  -0.04  -0.01     0.09   0.00   0.01
    21   1    -0.00  -0.04  -0.03    -0.00  -0.05  -0.04     0.09   0.27  -0.03
    22   1    -0.01  -0.00   0.00    -0.01   0.19   0.13    -0.09  -0.13  -0.00
    23   6     0.00   0.00  -0.00    -0.00   0.04  -0.01    -0.09  -0.00   0.01
    24   1    -0.01  -0.00  -0.00     0.01  -0.19   0.13     0.09   0.13  -0.00
    25   1    -0.00  -0.04   0.03     0.00   0.05  -0.04    -0.09  -0.27  -0.03
    26   6    -0.02   0.01   0.00     0.01  -0.04   0.01     0.02   0.01  -0.03
    27   1    -0.02   0.05   0.11     0.02  -0.01   0.02    -0.01  -0.03   0.50
    28   1     0.01  -0.01  -0.01     0.04  -0.05  -0.20    -0.02   0.03  -0.17
    29   6     0.01  -0.02  -0.04     0.04   0.04   0.01     0.06   0.00  -0.03
    30   1     0.02   0.05  -0.16     0.06   0.25   0.09     0.06   0.09   0.24
    31   6    -0.00  -0.03  -0.02     0.00   0.02   0.02     0.00  -0.00  -0.00
    32   1     0.01  -0.14   0.10    -0.01   0.08  -0.05    -0.02   0.05  -0.06
    33   6    -0.01   0.07  -0.04     0.00  -0.06   0.03     0.00   0.02   0.02
    34   6    -0.00  -0.02  -0.03     0.00   0.02   0.03     0.00  -0.00  -0.01
    35   1     0.02  -0.11   0.28    -0.02   0.10  -0.25     0.00  -0.02   0.07
    36   6     0.00  -0.04  -0.01    -0.00   0.03   0.00    -0.00  -0.00  -0.01
    37   1    -0.00   0.28   0.18     0.00  -0.22  -0.15    -0.00   0.02   0.01
    38   6    -0.00  -0.02  -0.02    -0.00   0.01   0.01     0.00  -0.01  -0.00
    39   1    -0.03   0.30  -0.33     0.03  -0.27   0.28    -0.01   0.06  -0.07
                     67                     68                     69
                      B                      B                      A
 Frequencies --   1270.9014              1291.2566              1297.8477
 Red. masses --      1.2804                 1.5055                 1.5203
 Frc consts  --      1.2185                 1.4790                 1.5088
 IR Inten    --     24.1828                88.2474                63.4680
 RamAct Fr= 1--      9.0388               166.1741               370.6042
  Dep-P Fr= 1--      0.7500                 0.7500                 0.0956
  Dep-U Fr= 1--      0.8571                 0.8571                 0.1746
 Alpha2 Fr= 1--      0.0000                 0.0000                 6.5582
 Beta2  Fr= 1--      1.2913                23.7392                10.7837
 AlphaG Fr= 1--     -0.0000                -0.0000               363.2026
 Gamma2 Fr= 1--     84.8736               691.6883               589.3911
 Delta2 Fr= 1--     11.4405                67.1167               -19.6824
 Raman1 Fr= 1--      36.155                664.696               1482.417
 ROA1   Fr= 1--    8513.959              68549.812              55951.708
 CID1   Fr= 1--     235.483                103.130                 37.744
 Raman2 Fr= 1--      15.495                284.870                129.404
 ROA2   Fr= 1--    1945.441              16063.586              14302.845
 CID2   Fr= 1--     125.552                 56.389                110.529
 Raman3 Fr= 1--      30.990                569.740                258.808
 ROA3   Fr= 1--    8513.959              68549.812              55951.708
 CID3   Fr= 1--     274.730                120.318                216.190
 RC180  Fr= 1--       0.714                  0.714                 -0.651
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00  -0.00    -0.00   0.00   0.00     0.00   0.00  -0.00
     2   7     0.00  -0.00  -0.01     0.00  -0.01  -0.03     0.00  -0.02  -0.05
     3   7     0.02   0.01   0.01    -0.00  -0.07   0.01     0.00  -0.06   0.02
     4   7     0.02   0.01  -0.01    -0.00  -0.07  -0.01    -0.00   0.06   0.02
     5   7     0.00  -0.00   0.01     0.00  -0.01   0.03    -0.00   0.02  -0.05
     6   6    -0.00   0.01   0.01     0.00  -0.05   0.03    -0.00  -0.04   0.04
     7   1     0.00  -0.03  -0.02    -0.02   0.14   0.22    -0.02   0.13   0.21
     8   6    -0.00  -0.00   0.01    -0.00   0.01   0.04    -0.00   0.01   0.05
     9   1     0.00   0.02  -0.00    -0.00   0.04   0.03    -0.00   0.06   0.03
    10   6    -0.00   0.01  -0.01    -0.00   0.01  -0.00    -0.00   0.03  -0.02
    11   1    -0.00   0.03   0.05     0.01  -0.01  -0.11     0.00   0.02  -0.05
    12   6    -0.00  -0.01   0.01     0.00   0.03  -0.08     0.00   0.02  -0.08
    13   6     0.00  -0.01  -0.01     0.00   0.01  -0.02     0.00  -0.00  -0.02
    14   1     0.02   0.00   0.00    -0.03   0.40   0.43    -0.03   0.41   0.45
    15   6    -0.03  -0.02  -0.01    -0.01   0.02   0.02    -0.00   0.01   0.01
    16   1     0.03   0.35   0.21    -0.02   0.02  -0.17     0.01   0.11  -0.01
    17   6     0.05   0.01  -0.05     0.02  -0.01  -0.00     0.01  -0.01  -0.01
    18   1    -0.05   0.05   0.32    -0.02   0.01  -0.03     0.01  -0.01  -0.04
    19   1     0.04  -0.11  -0.04     0.02  -0.04   0.04     0.01  -0.01   0.12
    20   6    -0.04  -0.01   0.04    -0.01  -0.00  -0.01     0.02   0.01   0.00
    21   1    -0.03   0.27   0.22    -0.00   0.08   0.07     0.02   0.09   0.01
    22   1    -0.04  -0.24  -0.10     0.02  -0.02  -0.03    -0.01  -0.06  -0.03
    23   6    -0.04  -0.01  -0.04    -0.01  -0.00   0.01    -0.02  -0.01   0.00
    24   1    -0.04  -0.24   0.10     0.02  -0.02   0.03     0.01   0.06  -0.03
    25   1    -0.03   0.27  -0.22    -0.00   0.08  -0.07    -0.02  -0.09   0.01
    26   6     0.05   0.01   0.05     0.02  -0.01   0.00    -0.01   0.01  -0.01
    27   1     0.04  -0.11   0.04     0.02  -0.04  -0.04    -0.01   0.01   0.12
    28   1    -0.05   0.05  -0.32    -0.02   0.01   0.03    -0.01   0.01  -0.04
    29   6    -0.03  -0.02   0.01    -0.01   0.02  -0.02     0.00  -0.01   0.01
    30   1     0.03   0.35  -0.21    -0.02   0.02   0.17    -0.01  -0.11  -0.01
    31   6     0.00  -0.01   0.01     0.00   0.01   0.02    -0.00   0.00  -0.02
    32   1     0.02   0.00  -0.00    -0.03   0.40  -0.43     0.03  -0.41   0.45
    33   6    -0.00  -0.01  -0.01     0.00   0.03   0.08    -0.00  -0.02  -0.08
    34   6    -0.00   0.01   0.01    -0.00   0.01   0.00     0.00  -0.03  -0.02
    35   1    -0.00   0.03  -0.05     0.01  -0.01   0.11    -0.00  -0.02  -0.05
    36   6    -0.00  -0.00  -0.01    -0.00   0.01  -0.04     0.00  -0.01   0.05
    37   1     0.00   0.02   0.00    -0.00   0.04  -0.03     0.00  -0.06   0.03
    38   6    -0.00   0.01  -0.01     0.00  -0.05  -0.03     0.00   0.04   0.04
    39   1     0.00  -0.03   0.02    -0.02   0.14  -0.22     0.02  -0.13   0.21
                     70                     71                     72
                      B                      A                      B
 Frequencies --   1310.3522              1321.9010              1325.6541
 Red. masses --      2.0136                 4.0998                 1.6353
 Frc consts  --      2.0370                 4.2209                 1.6932
 IR Inten    --     19.9305               249.3073                 0.4718
 RamAct Fr= 1--      0.2768               256.1309                 7.9218
  Dep-P Fr= 1--      0.7500                 0.7486                 0.7500
  Dep-U Fr= 1--      0.8571                 0.8563                 0.8571
 Alpha2 Fr= 1--      0.0000                 0.0059                 0.0000
 Beta2  Fr= 1--      0.0395                36.5521                 1.1317
 AlphaG Fr= 1--      0.0000                -3.0386                 0.0000
 Gamma2 Fr= 1--    -41.3871              -707.4886               -32.3017
 Delta2 Fr= 1--     -3.1135               -48.2102                19.7779
 Raman1 Fr= 1--       1.107               1024.524                 31.687
 ROA1   Fr= 1--   -4072.795             -69461.628              -2468.066
 CID1   Fr= 1--   -3678.690                -67.799                -77.889
 Raman2 Fr= 1--       0.474                438.625                 13.580
 ROA2   Fr= 1--    -968.383             -16594.043               -933.463
 CID2   Fr= 1--   -2040.914                -37.832                -68.737
 Raman3 Fr= 1--       0.949                877.251                 27.160
 ROA3   Fr= 1--   -4072.795             -69461.628              -2468.066
 CID3   Fr= 1--   -4291.805                -79.181                -90.870
 RC180  Fr= 1--       0.714                  0.713                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00   0.00   0.00    -0.00  -0.00  -0.01     0.00   0.00  -0.00
     2   7    -0.01  -0.01   0.10    -0.01  -0.04   0.20     0.00  -0.01  -0.07
     3   7    -0.01  -0.00  -0.02    -0.00  -0.03  -0.03    -0.01   0.00   0.03
     4   7    -0.01  -0.00   0.02     0.00   0.03  -0.03    -0.01   0.00  -0.03
     5   7    -0.01  -0.01  -0.10     0.01   0.04   0.20     0.00  -0.01   0.07
     6   6     0.00  -0.01  -0.06     0.01  -0.03  -0.12    -0.00   0.00   0.05
     7   1     0.00   0.02  -0.04     0.00   0.02  -0.08    -0.00  -0.01   0.05
     8   6     0.00   0.01  -0.03     0.00   0.03  -0.04    -0.00  -0.00   0.04
     9   1     0.00  -0.06   0.01     0.00  -0.12   0.04    -0.00   0.03   0.03
    10   6     0.00  -0.06   0.03     0.00  -0.11   0.05     0.00   0.03  -0.04
    11   1     0.02  -0.12  -0.16     0.02  -0.20  -0.25    -0.01   0.08   0.12
    12   6    -0.00   0.10  -0.05    -0.00   0.19  -0.12     0.00  -0.04  -0.00
    13   6    -0.00  -0.00   0.04    -0.01   0.01   0.06     0.00  -0.01  -0.01
    14   1    -0.00  -0.09  -0.06    -0.00   0.04   0.09    -0.01   0.04   0.05
    15   6     0.04   0.05   0.05    -0.04   0.03   0.04     0.05   0.06  -0.03
    16   1    -0.02  -0.35  -0.16    -0.08  -0.24  -0.31    -0.00  -0.41   0.23
    17   6     0.01  -0.02  -0.02     0.02  -0.01   0.01    -0.05  -0.01  -0.06
    18   1     0.03  -0.02   0.34    -0.03   0.01  -0.14     0.06  -0.06   0.42
    19   1     0.00  -0.01  -0.25     0.02  -0.02   0.08    -0.03   0.08   0.01
    20   6    -0.03   0.01   0.03     0.02   0.02  -0.00     0.01  -0.01   0.03
    21   1    -0.02   0.11   0.11     0.03   0.13   0.03    -0.00  -0.09  -0.08
    22   1    -0.03  -0.20  -0.09     0.00  -0.14  -0.09    -0.04   0.04   0.07
    23   6    -0.03   0.01  -0.03    -0.02  -0.02  -0.00     0.01  -0.01  -0.03
    24   1    -0.03  -0.20   0.09    -0.00   0.14  -0.09    -0.04   0.04  -0.07
    25   1    -0.02   0.11  -0.11    -0.03  -0.13   0.03    -0.00  -0.09   0.08
    26   6     0.01  -0.02   0.02    -0.02   0.01   0.01    -0.05  -0.01   0.06
    27   1     0.00  -0.01   0.25    -0.02   0.02   0.08    -0.03   0.08  -0.01
    28   1     0.03  -0.02  -0.34     0.03  -0.01  -0.14     0.06  -0.06  -0.42
    29   6     0.04   0.05  -0.05     0.04  -0.03   0.04     0.05   0.06   0.03
    30   1    -0.02  -0.35   0.16     0.08   0.24  -0.31    -0.00  -0.41  -0.23
    31   6    -0.00  -0.00  -0.04     0.01  -0.01   0.06     0.00  -0.01   0.01
    32   1    -0.00  -0.09   0.06     0.00  -0.04   0.09    -0.01   0.04  -0.05
    33   6    -0.00   0.10   0.05     0.00  -0.19  -0.12     0.00  -0.04   0.00
    34   6     0.00  -0.06  -0.03    -0.00   0.11   0.05     0.00   0.03   0.04
    35   1     0.02  -0.12   0.16    -0.02   0.20  -0.25    -0.01   0.08  -0.12
    36   6     0.00   0.01   0.03    -0.00  -0.03  -0.04    -0.00  -0.00  -0.04
    37   1     0.00  -0.06  -0.01    -0.00   0.12   0.04    -0.00   0.03  -0.03
    38   6     0.00  -0.01   0.06    -0.01   0.03  -0.12    -0.00   0.00  -0.05
    39   1     0.00   0.02   0.04    -0.00  -0.02  -0.08    -0.00  -0.01  -0.05
                     73                     74                     75
                      B                      A                      B
 Frequencies --   1336.0627              1344.5792              1358.8059
 Red. masses --      1.8797                 1.6247                 2.9826
 Frc consts  --      1.9770                 1.7306                 3.2446
 IR Inten    --      0.1302                23.1500                 2.2392
 RamAct Fr= 1--     52.5256               193.3492                75.5646
  Dep-P Fr= 1--      0.7500                 0.1647                 0.7500
  Dep-U Fr= 1--      0.8571                 0.2828                 0.8571
 Alpha2 Fr= 1--      0.0000                 2.8790                 0.0000
 Beta2  Fr= 1--      7.5037                 9.1136                10.7949
 AlphaG Fr= 1--      0.0000               -40.4231                -0.0000
 Gamma2 Fr= 1--      9.7398               174.2980               792.6929
 Delta2 Fr= 1--      4.7181               -20.6587                45.4492
 Raman1 Fr= 1--     210.102                773.397                302.258
 ROA1   Fr= 1--    1086.001              16071.526              77552.896
 CID1   Fr= 1--       5.169                 20.780                256.578
 Raman2 Fr= 1--      90.044                109.363                129.539
 ROA2   Fr= 1--     196.010               4348.420              18661.036
 CID2   Fr= 1--       2.177                 39.761                144.057
 Raman3 Fr= 1--     180.088                218.726                259.079
 ROA3   Fr= 1--    1086.001              16071.526              77552.896
 CID3   Fr= 1--       6.030                 73.478                299.341
 RC180  Fr= 1--       0.714                 -0.434                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.00   0.00
     2   7    -0.00  -0.05   0.07     0.00  -0.05   0.03    -0.01   0.08   0.04
     3   7     0.02   0.01  -0.01     0.01   0.02   0.00     0.01  -0.06   0.00
     4   7     0.02   0.01   0.01    -0.01  -0.02   0.00     0.01  -0.06  -0.00
     5   7    -0.00  -0.05  -0.07    -0.00   0.05   0.03    -0.01   0.08  -0.04
     6   6     0.00   0.00  -0.04    -0.00   0.01  -0.01     0.00  -0.04  -0.05
     7   1     0.00  -0.03  -0.06     0.00  -0.05  -0.06    -0.01   0.09   0.07
     8   6    -0.00   0.00   0.02    -0.00  -0.00   0.04     0.01   0.02  -0.12
     9   1     0.00  -0.01   0.03    -0.00  -0.00   0.04     0.01  -0.04  -0.10
    10   6     0.00  -0.04  -0.03     0.00  -0.03  -0.06    -0.01   0.02   0.16
    11   1     0.00  -0.04  -0.01    -0.00   0.01   0.08     0.02  -0.11  -0.29
    12   6    -0.00   0.11  -0.07    -0.00   0.08  -0.05    -0.00  -0.09   0.06
    13   6    -0.00  -0.03   0.03    -0.00  -0.03   0.03     0.00   0.05  -0.08
    14   1     0.01   0.04   0.11     0.01  -0.01   0.05     0.01   0.11  -0.02
    15   6    -0.02  -0.03  -0.03     0.02   0.00  -0.04    -0.01   0.01   0.03
    16   1     0.02   0.20   0.40     0.05   0.05   0.48    -0.01   0.06   0.01
    17   6    -0.03   0.01  -0.05    -0.04   0.01  -0.05    -0.01   0.00  -0.10
    18   1    -0.01   0.00   0.06     0.02  -0.01   0.30    -0.02   0.01   0.26
    19   1    -0.02   0.07   0.34    -0.03   0.06   0.05     0.01   0.04   0.40
    20   6     0.03  -0.01   0.01    -0.02  -0.03   0.01     0.02  -0.01   0.02
    21   1     0.02  -0.16  -0.17    -0.03  -0.20  -0.07     0.01  -0.08  -0.13
    22   1    -0.01   0.19   0.15    -0.03   0.22   0.17    -0.01   0.12   0.11
    23   6     0.03  -0.01  -0.01     0.02   0.03   0.01     0.02  -0.01  -0.02
    24   1    -0.01   0.19  -0.15     0.03  -0.22   0.17    -0.01   0.12  -0.11
    25   1     0.02  -0.16   0.17     0.03   0.20  -0.07     0.01  -0.08   0.13
    26   6    -0.03   0.01   0.05     0.04  -0.01  -0.05    -0.01   0.00   0.10
    27   1    -0.02   0.07  -0.34     0.03  -0.06   0.05     0.01   0.04  -0.40
    28   1    -0.01   0.00  -0.06    -0.02   0.01   0.30    -0.02   0.01  -0.26
    29   6    -0.02  -0.03   0.03    -0.02  -0.00  -0.04    -0.01   0.01  -0.03
    30   1     0.02   0.20  -0.40    -0.05  -0.05   0.48    -0.01   0.06  -0.01
    31   6    -0.00  -0.03  -0.03     0.00   0.03   0.03     0.00   0.05   0.08
    32   1     0.01   0.04  -0.11    -0.01   0.01   0.05     0.01   0.11   0.02
    33   6    -0.00   0.11   0.07     0.00  -0.08  -0.05    -0.00  -0.09  -0.06
    34   6     0.00  -0.04   0.03    -0.00   0.03  -0.06    -0.01   0.02  -0.16
    35   1     0.00  -0.04   0.01     0.00  -0.01   0.08     0.02  -0.11   0.29
    36   6    -0.00   0.00  -0.02     0.00   0.00   0.04     0.01   0.02   0.12
    37   1     0.00  -0.01  -0.03     0.00   0.00   0.04     0.01  -0.04   0.10
    38   6     0.00   0.00   0.04     0.00  -0.01  -0.01     0.00  -0.04   0.05
    39   1     0.00  -0.03   0.06    -0.00   0.05  -0.06    -0.01   0.09  -0.07
                     76                     77                     78
                      A                      A                      B
 Frequencies --   1362.1861              1375.4313              1378.1486
 Red. masses --      2.0568                 1.4293                 1.4166
 Frc consts  --      2.2486                 1.5931                 1.5853
 IR Inten    --      6.6568                15.2305                 1.9715
 RamAct Fr= 1--    207.1212                31.5622                 0.6656
  Dep-P Fr= 1--      0.6827                 0.5400                 0.7500
  Dep-U Fr= 1--      0.8114                 0.7013                 0.8571
 Alpha2 Fr= 1--      0.2454                 0.1275                 0.0000
 Beta2  Fr= 1--     28.0114                 3.6890                 0.0951
 AlphaG Fr= 1--    -13.3762                -4.6437                -0.0000
 Gamma2 Fr= 1--   -482.6877              -218.5620                -7.3941
 Delta2 Fr= 1--    -36.1795                -3.7396                -0.5028
 Raman1 Fr= 1--     828.485                126.249                  2.663
 ROA1   Fr= 1--  -47495.764             -21101.616               -725.920
 CID1   Fr= 1--     -57.328               -167.143               -272.637
 Raman2 Fr= 1--     336.137                 44.268                  1.141
 ROA2   Fr= 1--  -11295.068              -5215.570               -173.436
 CID2   Fr= 1--     -33.603               -117.817               -151.989
 Raman3 Fr= 1--     672.273                 88.537                  2.282
 ROA3   Fr= 1--  -47495.764             -21101.616               -725.920
 CID3   Fr= 1--     -70.650               -238.337               -318.076
 RC180  Fr= 1--       0.623                  0.403                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00  -0.00  -0.00
     2   7    -0.00   0.05   0.05    -0.00   0.02   0.03    -0.00   0.00   0.01
     3   7     0.01  -0.03  -0.01     0.01  -0.02   0.01     0.00  -0.00  -0.00
     4   7    -0.01   0.03  -0.01    -0.01   0.02   0.01     0.00  -0.00   0.00
     5   7     0.00  -0.05   0.05     0.00  -0.02   0.03    -0.00   0.00  -0.01
     6   6     0.00  -0.03  -0.05     0.00  -0.01  -0.03     0.00   0.00  -0.01
     7   1    -0.01   0.06   0.03    -0.00   0.02   0.00     0.00  -0.00  -0.01
     8   6     0.00   0.01  -0.08     0.00   0.01  -0.04     0.00  -0.00  -0.01
     9   1     0.00  -0.02  -0.08     0.00  -0.01  -0.03     0.00   0.00  -0.01
    10   6    -0.01   0.01   0.12    -0.00   0.00   0.05    -0.00  -0.00   0.01
    11   1     0.02  -0.09  -0.23     0.01  -0.04  -0.10     0.00  -0.01  -0.03
    12   6    -0.00  -0.04   0.03    -0.00  -0.01   0.01    -0.00   0.00   0.00
    13   6     0.00   0.02  -0.06     0.00   0.01  -0.03     0.00   0.00  -0.01
    14   1     0.01   0.11   0.04     0.01   0.08   0.05     0.00   0.02   0.01
    15   6     0.01  -0.06   0.03     0.01   0.02  -0.05     0.01  -0.00  -0.01
    16   1     0.08   0.42   0.08     0.04   0.04   0.40     0.01  -0.04   0.10
    17   6    -0.01   0.02  -0.07    -0.00   0.01   0.06     0.00   0.03   0.02
    18   1    -0.00   0.02   0.11     0.05  -0.02   0.02    -0.03   0.04   0.10
    19   1    -0.00   0.00   0.27    -0.02  -0.04  -0.33    -0.01   0.00  -0.18
    20   6    -0.00   0.01   0.02     0.00  -0.06  -0.03    -0.02  -0.09  -0.09
    21   1    -0.02  -0.21  -0.12     0.03   0.37   0.20     0.01   0.31   0.24
    22   1    -0.01   0.14   0.11    -0.01  -0.03  -0.01     0.05   0.47   0.21
    23   6     0.00  -0.01   0.02    -0.00   0.06  -0.03    -0.02  -0.09   0.09
    24   1     0.01  -0.14   0.11     0.01   0.03  -0.01     0.05   0.47  -0.21
    25   1     0.02   0.21  -0.12    -0.03  -0.37   0.20     0.01   0.31  -0.24
    26   6     0.01  -0.02  -0.07     0.00  -0.01   0.06     0.00   0.03  -0.02
    27   1     0.00  -0.00   0.27     0.02   0.04  -0.33    -0.01   0.00   0.18
    28   1     0.00  -0.02   0.11    -0.05   0.02   0.02    -0.03   0.04  -0.10
    29   6    -0.01   0.06   0.03    -0.01  -0.02  -0.05     0.01  -0.00   0.01
    30   1    -0.08  -0.42   0.08    -0.04  -0.04   0.40     0.01  -0.04  -0.10
    31   6    -0.00  -0.02  -0.06    -0.00  -0.01  -0.03     0.00   0.00   0.01
    32   1    -0.01  -0.11   0.04    -0.01  -0.08   0.05     0.00   0.02  -0.01
    33   6     0.00   0.04   0.03     0.00   0.01   0.01    -0.00   0.00  -0.00
    34   6     0.01  -0.01   0.12     0.00  -0.00   0.05    -0.00  -0.00  -0.01
    35   1    -0.02   0.09  -0.23    -0.01   0.04  -0.10     0.00  -0.01   0.03
    36   6    -0.00  -0.01  -0.08    -0.00  -0.01  -0.04     0.00  -0.00   0.01
    37   1    -0.00   0.02  -0.08    -0.00   0.01  -0.03     0.00   0.00   0.01
    38   6    -0.00   0.03  -0.05    -0.00   0.01  -0.03     0.00   0.00   0.01
    39   1     0.01  -0.06   0.03     0.00  -0.02   0.00     0.00  -0.00   0.01
                     79                     80                     81
                      A                      A                      B
 Frequencies --   1385.5493              1392.5352              1395.9440
 Red. masses --      1.7653                 1.4643                 1.6757
 Frc consts  --      1.9968                 1.6730                 1.9239
 IR Inten    --     29.8732                25.7105                15.2586
 RamAct Fr= 1--     58.0841                51.6460                 4.1240
  Dep-P Fr= 1--      0.1578                 0.1766                 0.7500
  Dep-U Fr= 1--      0.2726                 0.3002                 0.8571
 Alpha2 Fr= 1--      0.8802                 0.7457                 0.0000
 Beta2  Fr= 1--      2.6393                 2.5840                 0.5891
 AlphaG Fr= 1--     26.1619                -4.7100                 0.0000
 Gamma2 Fr= 1--     90.4193                71.3298                 4.0415
 Delta2 Fr= 1--     -9.7723                -8.1344                 6.0501
 Raman1 Fr= 1--     232.337                206.584                 16.496
 ROA1   Fr= 1--    8367.536               6587.358                581.588
 CID1   Fr= 1--      36.015                 31.887                 35.257
 Raman2 Fr= 1--      31.672                 31.008                  7.070
 ROA2   Fr= 1--    2248.241               1776.990                 48.596
 CID2   Fr= 1--      70.985                 57.308                  6.874
 Raman3 Fr= 1--      63.344                 62.015                 14.139
 ROA3   Fr= 1--    8367.536               6587.358                581.588
 CID3   Fr= 1--     132.096                106.222                 41.133
 RC180  Fr= 1--      -0.455                 -0.400                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.00   0.00
     2   7     0.00  -0.03   0.00     0.00   0.01  -0.01    -0.00   0.01   0.03
     3   7     0.00   0.03  -0.02    -0.01  -0.00   0.00     0.01  -0.02   0.02
     4   7    -0.00  -0.03  -0.02     0.01   0.00   0.00     0.01  -0.02  -0.02
     5   7    -0.00   0.03   0.00    -0.00  -0.01  -0.01    -0.00   0.01  -0.03
     6   6    -0.00   0.03   0.00     0.00  -0.01   0.01     0.00  -0.01  -0.03
     7   1     0.01  -0.04  -0.07    -0.00   0.02   0.04    -0.00   0.02   0.00
     8   6    -0.00  -0.03   0.03    -0.00   0.01  -0.01     0.00   0.01  -0.03
     9   1    -0.00   0.05  -0.01    -0.00  -0.03   0.02     0.00   0.00  -0.03
    10   6     0.00  -0.01  -0.05    -0.00   0.00   0.01    -0.00   0.01   0.05
    11   1    -0.00   0.02   0.06    -0.00   0.00   0.01     0.01  -0.04  -0.10
    12   6    -0.00   0.04   0.00     0.00  -0.02  -0.00    -0.00  -0.01   0.00
    13   6    -0.00  -0.02   0.03     0.00   0.00  -0.00     0.00  -0.00  -0.04
    14   1     0.00  -0.07  -0.03    -0.01  -0.03  -0.04     0.01   0.13   0.11
    15   6     0.00  -0.13   0.03     0.01   0.04   0.04     0.01   0.03  -0.11
    16   1     0.08   0.52  -0.15    -0.03  -0.18  -0.25     0.02  -0.07   0.50
    17   6     0.02   0.04   0.00     0.01   0.02  -0.07    -0.02  -0.01   0.08
    18   1     0.01   0.04  -0.14    -0.03   0.05   0.41     0.05  -0.05  -0.18
    19   1     0.00  -0.14   0.00     0.01  -0.02   0.14    -0.02  -0.00  -0.30
    20   6     0.01  -0.05  -0.01    -0.00  -0.10  -0.01    -0.00   0.03  -0.00
    21   1     0.03   0.31   0.10     0.01   0.32   0.16    -0.00  -0.07   0.05
    22   1     0.03   0.04   0.03    -0.02   0.19   0.17    -0.06  -0.17  -0.09
    23   6    -0.01   0.05  -0.01     0.00   0.10  -0.01    -0.00   0.03   0.00
    24   1    -0.03  -0.04   0.03     0.02  -0.19   0.17    -0.06  -0.17   0.09
    25   1    -0.03  -0.31   0.10    -0.01  -0.32   0.16    -0.00  -0.07  -0.05
    26   6    -0.02  -0.04   0.00    -0.01  -0.02  -0.07    -0.02  -0.01  -0.08
    27   1    -0.00   0.14   0.00    -0.01   0.02   0.14    -0.02  -0.00   0.30
    28   1    -0.01  -0.04  -0.14     0.03  -0.05   0.41     0.05  -0.05   0.18
    29   6    -0.00   0.13   0.03    -0.01  -0.04   0.04     0.01   0.03   0.11
    30   1    -0.08  -0.52  -0.15     0.03   0.18  -0.25     0.02  -0.07  -0.50
    31   6     0.00   0.02   0.03    -0.00  -0.00  -0.00     0.00  -0.00   0.04
    32   1    -0.00   0.07  -0.03     0.01   0.03  -0.04     0.01   0.13  -0.11
    33   6     0.00  -0.04   0.00    -0.00   0.02  -0.00    -0.00  -0.01  -0.00
    34   6    -0.00   0.01  -0.05     0.00  -0.00   0.01    -0.00   0.01  -0.05
    35   1     0.00  -0.02   0.06     0.00  -0.00   0.01     0.01  -0.04   0.10
    36   6     0.00   0.03   0.03     0.00  -0.01  -0.01     0.00   0.01   0.03
    37   1     0.00  -0.05  -0.01     0.00   0.03   0.02     0.00   0.00   0.03
    38   6     0.00  -0.03   0.00    -0.00   0.01   0.01     0.00  -0.01   0.03
    39   1    -0.01   0.04  -0.07     0.00  -0.02   0.04    -0.00   0.02  -0.00
                     82                     83                     84
                      B                      A                      A
 Frequencies --   1420.9502              1425.6335              1490.8993
 Red. masses --      2.8194                 2.7698                 1.0922
 Frc consts  --      3.3540                 3.3168                 1.4303
 IR Inten    --      0.3991                62.8892                 1.9131
 RamAct Fr= 1--      7.4495               209.9478                12.5756
  Dep-P Fr= 1--      0.7500                 0.7090                 0.4799
  Dep-U Fr= 1--      0.8571                 0.8297                 0.6485
 Alpha2 Fr= 1--      0.0000                 0.1493                 0.0680
 Beta2  Fr= 1--      1.0642                29.0325                 1.3593
 AlphaG Fr= 1--     -0.0000                14.4795                -1.5812
 Gamma2 Fr= 1--    194.3656              -344.6647                 1.0949
 Delta2 Fr= 1--     12.5577                -5.7678                -1.9504
 Raman1 Fr= 1--      29.798                839.791                 50.303
 ROA1   Fr= 1--   19060.942             -33272.383                 42.698
 CID1   Fr= 1--     639.671                -39.620                  0.849
 Raman2 Fr= 1--      12.771                348.390                 16.311
 ROA2   Fr= 1--    4564.312              -8225.811                 41.881
 CID2   Fr= 1--     357.408                -23.611                  2.568
 Raman3 Fr= 1--      25.541                696.781                 32.623
 ROA3   Fr= 1--   19060.942             -33272.383                 42.698
 CID3   Fr= 1--     746.283                -47.752                  1.309
 RC180  Fr= 1--       0.714                  0.659                  0.297
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
     2   7     0.00   0.04  -0.05     0.00   0.04  -0.05    -0.00   0.00   0.00
     3   7     0.01   0.04  -0.01     0.01   0.04  -0.01    -0.00   0.00   0.00
     4   7     0.01   0.04   0.01    -0.01  -0.04  -0.01     0.00  -0.00   0.00
     5   7     0.00   0.04   0.05    -0.00  -0.04  -0.05     0.00  -0.00   0.00
     6   6     0.00  -0.14   0.04     0.00  -0.15   0.04     0.00  -0.00  -0.00
     7   1    -0.02   0.09   0.30    -0.02   0.11   0.30    -0.00   0.01   0.00
     8   6    -0.01   0.19  -0.05    -0.01   0.19  -0.04    -0.00  -0.00   0.00
     9   1    -0.00  -0.37   0.30    -0.00  -0.35   0.29    -0.00   0.01  -0.00
    10   6     0.00  -0.07   0.01     0.00  -0.07   0.00    -0.00   0.00   0.00
    11   1    -0.01  -0.03   0.18    -0.01  -0.02   0.18     0.00   0.00  -0.00
    12   6     0.00  -0.01  -0.06     0.00  -0.01  -0.05     0.00  -0.00  -0.00
    13   6    -0.01  -0.00   0.06    -0.01  -0.01   0.06     0.00  -0.00  -0.00
    14   1     0.02  -0.18  -0.14     0.02  -0.18  -0.13     0.00   0.00   0.00
    15   6    -0.00  -0.02  -0.01    -0.00  -0.04  -0.01    -0.00   0.02  -0.00
    16   1     0.01   0.04   0.08     0.02   0.12   0.07    -0.01  -0.06   0.01
    17   6    -0.00   0.01   0.01    -0.00   0.01   0.01    -0.02   0.03  -0.00
    18   1    -0.00   0.01  -0.02     0.02  -0.00  -0.07     0.31  -0.14   0.01
    19   1    -0.00  -0.00  -0.02    -0.01  -0.04  -0.03    -0.06  -0.32   0.02
    20   6     0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.02  -0.01   0.04
    21   1     0.00   0.00   0.01     0.00   0.00  -0.01    -0.04   0.14  -0.34
    22   1    -0.00   0.02   0.01     0.01  -0.00  -0.01     0.35   0.05  -0.10
    23   6     0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.02   0.01   0.04
    24   1    -0.00   0.02  -0.01    -0.01   0.00  -0.01    -0.35  -0.05  -0.10
    25   1     0.00   0.00  -0.01    -0.00  -0.00  -0.01     0.04  -0.14  -0.34
    26   6    -0.00   0.01  -0.01     0.00  -0.01   0.01     0.02  -0.03  -0.00
    27   1    -0.00  -0.00   0.02     0.01   0.04  -0.03     0.06   0.32   0.02
    28   1    -0.00   0.01   0.02    -0.02   0.00  -0.07    -0.31   0.14   0.01
    29   6    -0.00  -0.02   0.01     0.00   0.04  -0.01     0.00  -0.02  -0.00
    30   1     0.01   0.04  -0.08    -0.02  -0.12   0.07     0.01   0.06   0.01
    31   6    -0.01  -0.00  -0.06     0.01   0.01   0.06    -0.00   0.00  -0.00
    32   1     0.02  -0.18   0.14    -0.02   0.18  -0.13    -0.00  -0.00   0.00
    33   6     0.00  -0.01   0.06    -0.00   0.01  -0.05    -0.00   0.00  -0.00
    34   6     0.00  -0.07  -0.01    -0.00   0.07   0.00     0.00  -0.00   0.00
    35   1    -0.01  -0.03  -0.18     0.01   0.02   0.18    -0.00  -0.00  -0.00
    36   6    -0.01   0.19   0.05     0.01  -0.19  -0.04     0.00   0.00   0.00
    37   1    -0.00  -0.37  -0.30     0.00   0.35   0.29     0.00  -0.01  -0.00
    38   6     0.00  -0.14  -0.04    -0.00   0.15   0.04    -0.00   0.00  -0.00
    39   1    -0.02   0.09  -0.30     0.02  -0.11   0.30     0.00  -0.01   0.00
                     85                     86                     87
                      B                      B                      B
 Frequencies --   1491.7337              1496.8531              1497.6751
 Red. masses --      1.0900                 1.9319                 1.4913
 Frc consts  --      1.4291                 2.5503                 1.9708
 IR Inten    --      4.5796                48.3260                12.6973
 RamAct Fr= 1--     13.5108                 1.3435                 2.0570
  Dep-P Fr= 1--      0.7500                 0.7500                 0.7500
  Dep-U Fr= 1--      0.8571                 0.8571                 0.8571
 Alpha2 Fr= 1--      0.0000                 0.0000                 0.0000
 Beta2  Fr= 1--      1.9301                 0.1919                 0.2939
 AlphaG Fr= 1--      0.0000                 0.0000                 0.0000
 Gamma2 Fr= 1--      3.2954               -41.8703               -15.8063
 Delta2 Fr= 1--     -0.7146                -0.9125                 0.4504
 Raman1 Fr= 1--      54.043                  5.374                  8.228
 ROA1   Fr= 1--     293.489              -4048.747              -1502.997
 CID1   Fr= 1--       5.431               -753.388               -182.672
 Raman2 Fr= 1--      23.161                  2.303                  3.526
 ROA2   Fr= 1--      84.806               -997.587               -382.955
 CID2   Fr= 1--       3.662               -433.137               -108.602
 Raman3 Fr= 1--      46.323                  4.606                  7.052
 ROA3   Fr= 1--     293.489              -4048.747              -1502.997
 CID3   Fr= 1--       6.336               -878.953               -213.118
 RC180  Fr= 1--       0.714                  0.714                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
     2   7    -0.00   0.00   0.00     0.01  -0.05  -0.06    -0.00   0.04   0.04
     3   7     0.00   0.00   0.00     0.00  -0.04  -0.02    -0.00   0.02   0.01
     4   7     0.00   0.00  -0.00     0.00  -0.04   0.02    -0.00   0.02  -0.01
     5   7    -0.00   0.00  -0.00     0.01  -0.05   0.06    -0.00   0.04  -0.04
     6   6     0.00  -0.00  -0.00    -0.01   0.07   0.10     0.01  -0.05  -0.07
     7   1    -0.00   0.01   0.01     0.02  -0.22  -0.17    -0.01   0.16   0.12
     8   6    -0.00   0.00   0.00     0.00   0.02  -0.08    -0.00  -0.01   0.05
     9   1    -0.00   0.00  -0.00     0.01  -0.17   0.02    -0.00   0.12  -0.02
    10   6    -0.00   0.00   0.00    -0.00  -0.04   0.04     0.00   0.03  -0.03
    11   1     0.00   0.00  -0.00     0.01  -0.08  -0.05    -0.01   0.05   0.04
    12   6     0.00  -0.00  -0.00    -0.00   0.06   0.03     0.00  -0.04  -0.02
    13   6     0.00  -0.00  -0.00     0.00   0.01  -0.00    -0.00  -0.01   0.00
    14   1    -0.00   0.00   0.00    -0.01   0.07   0.05    -0.00  -0.04  -0.04
    15   6     0.00   0.00  -0.01     0.00   0.01  -0.00     0.00  -0.01  -0.01
    16   1    -0.00  -0.01   0.04     0.00  -0.01   0.02     0.01  -0.01  -0.01
    17   6     0.00  -0.01   0.01     0.02  -0.05   0.00     0.03  -0.05   0.00
    18   1    -0.07   0.02  -0.00    -0.37   0.15   0.01    -0.41   0.17   0.00
    19   1     0.01   0.08  -0.05     0.07   0.41  -0.02     0.08   0.45  -0.02
    20   6    -0.03  -0.02   0.04     0.00   0.00  -0.00     0.01   0.00  -0.00
    21   1    -0.05   0.26  -0.41     0.01  -0.03   0.05     0.01  -0.04   0.08
    22   1     0.47   0.04  -0.15    -0.05  -0.03   0.01    -0.08  -0.02   0.02
    23   6    -0.03  -0.02  -0.04     0.00   0.00   0.00     0.01   0.00   0.00
    24   1     0.47   0.04   0.15    -0.05  -0.03  -0.01    -0.08  -0.02  -0.02
    25   1    -0.05   0.26   0.41     0.01  -0.03  -0.05     0.01  -0.04  -0.08
    26   6     0.00  -0.01  -0.01     0.02  -0.05  -0.00     0.03  -0.05  -0.00
    27   1     0.01   0.08   0.05     0.07   0.41   0.02     0.08   0.45   0.02
    28   1    -0.07   0.02   0.00    -0.37   0.15  -0.01    -0.41   0.17  -0.00
    29   6     0.00   0.00   0.01     0.00   0.01   0.00     0.00  -0.01   0.01
    30   1    -0.00  -0.01  -0.04     0.00  -0.01  -0.02     0.01  -0.01   0.01
    31   6     0.00  -0.00   0.00     0.00   0.01   0.00    -0.00  -0.01  -0.00
    32   1    -0.00   0.00  -0.00    -0.01   0.07  -0.05    -0.00  -0.04   0.04
    33   6     0.00  -0.00   0.00    -0.00   0.06  -0.03     0.00  -0.04   0.02
    34   6    -0.00   0.00  -0.00    -0.00  -0.04  -0.04     0.00   0.03   0.03
    35   1     0.00   0.00   0.00     0.01  -0.08   0.05    -0.01   0.05  -0.04
    36   6    -0.00   0.00  -0.00     0.00   0.02   0.08    -0.00  -0.01  -0.05
    37   1    -0.00   0.00   0.00     0.01  -0.17  -0.02    -0.00   0.12   0.02
    38   6     0.00  -0.00   0.00    -0.01   0.07  -0.10     0.01  -0.05   0.07
    39   1    -0.00   0.01  -0.01     0.02  -0.22   0.17    -0.01   0.16  -0.12
                     88                     89                     90
                      A                      A                      B
 Frequencies --   1501.7719              1507.0112              1562.8546
 Red. masses --      3.3694                 1.1184                 6.7983
 Frc consts  --      4.4773                 1.4965                 9.7833
 IR Inten    --      1.8163                 4.6227                 0.1602
 RamAct Fr= 1--      5.7949                 4.7135                10.4824
  Dep-P Fr= 1--      0.7367                 0.3150                 0.7500
  Dep-U Fr= 1--      0.8484                 0.4791                 0.8571
 Alpha2 Fr= 1--      0.0013                 0.0462                 0.0000
 Beta2  Fr= 1--      0.8194                 0.3764                 1.4975
 AlphaG Fr= 1--      4.5582                 3.7798                -0.0000
 Gamma2 Fr= 1--     79.5288                16.7804                94.6343
 Delta2 Fr= 1--     -1.9110                 0.1841                 9.8719
 Raman1 Fr= 1--      23.180                 18.854                 41.929
 ROA1   Fr= 1--    7573.613               1616.810               9400.797
 CID1   Fr= 1--     326.735                 85.754                224.205
 Raman2 Fr= 1--       9.832                  4.517                 17.970
 ROA2   Fr= 1--    1923.979                401.257               2192.248
 CID2   Fr= 1--     195.676                 88.837                121.996
 Raman3 Fr= 1--      19.665                  9.034                 35.940
 ROA3   Fr= 1--    7573.613               1616.810               9400.797
 CID3   Fr= 1--     385.132                178.979                261.572
 RC180  Fr= 1--       0.697                 -0.042                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00   0.00   0.00     0.00   0.00  -0.00    -0.00   0.00  -0.00
     2   7     0.01  -0.08  -0.11    -0.00   0.01   0.01    -0.00   0.02   0.02
     3   7     0.00  -0.05  -0.02     0.00   0.00   0.00     0.02  -0.20  -0.08
     4   7    -0.00   0.05  -0.02    -0.00  -0.00   0.00     0.02  -0.20   0.08
     5   7    -0.01   0.08  -0.11     0.00  -0.01   0.01    -0.00   0.02  -0.02
     6   6    -0.01   0.10   0.17     0.00  -0.01  -0.02     0.01  -0.07  -0.09
     7   1     0.04  -0.38  -0.28    -0.00   0.04   0.03    -0.01   0.13   0.10
     8   6     0.01   0.04  -0.13    -0.00  -0.00   0.01    -0.01   0.06   0.05
     9   1     0.01  -0.29   0.05    -0.00   0.02  -0.00    -0.00  -0.03   0.11
    10   6    -0.00  -0.06   0.07     0.00   0.00  -0.01     0.02  -0.11  -0.19
    11   1     0.01  -0.13  -0.08    -0.00   0.01   0.01    -0.02   0.02   0.39
    12   6    -0.01   0.11   0.04     0.00  -0.01  -0.00    -0.02   0.12   0.30
    13   6     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.15  -0.07
    14   1    -0.01   0.11   0.10     0.00  -0.01  -0.01     0.01   0.17  -0.10
    15   6    -0.00   0.01   0.01     0.00  -0.01  -0.01    -0.01   0.04   0.01
    16   1     0.00   0.01   0.01     0.01   0.03   0.03    -0.00  -0.00   0.12
    17   6     0.00  -0.01  -0.00     0.02  -0.04   0.00    -0.00  -0.01   0.00
    18   1    -0.07   0.03   0.01    -0.34   0.14   0.01     0.02  -0.01   0.02
    19   1     0.01   0.08  -0.00     0.06   0.36  -0.02    -0.00  -0.01  -0.01
    20   6    -0.01  -0.01   0.01    -0.02  -0.02   0.03    -0.00   0.00  -0.00
    21   1    -0.01   0.06  -0.10    -0.03   0.18  -0.28    -0.00   0.01  -0.01
    22   1     0.11   0.01  -0.03     0.32   0.03  -0.08     0.01  -0.01  -0.01
    23   6     0.01   0.01   0.01     0.02   0.02   0.03    -0.00   0.00   0.00
    24   1    -0.11  -0.01  -0.03    -0.32  -0.03  -0.08     0.01  -0.01   0.01
    25   1     0.01  -0.06  -0.10     0.03  -0.18  -0.28    -0.00   0.01   0.01
    26   6    -0.00   0.01  -0.00    -0.02   0.04   0.00    -0.00  -0.01  -0.00
    27   1    -0.01  -0.08  -0.00    -0.06  -0.36  -0.02    -0.00  -0.01   0.01
    28   1     0.07  -0.03   0.01     0.34  -0.14   0.01     0.02  -0.01  -0.02
    29   6     0.00  -0.01   0.01    -0.00   0.01  -0.01    -0.01   0.04  -0.01
    30   1    -0.00  -0.01   0.01    -0.01  -0.03   0.03    -0.00  -0.00  -0.12
    31   6    -0.00  -0.01  -0.01    -0.00  -0.00   0.00     0.00   0.15   0.07
    32   1     0.01  -0.11   0.10    -0.00   0.01  -0.01     0.01   0.17   0.10
    33   6     0.01  -0.11   0.04    -0.00   0.01  -0.00    -0.02   0.12  -0.30
    34   6     0.00   0.06   0.07    -0.00  -0.00  -0.01     0.02  -0.11   0.19
    35   1    -0.01   0.13  -0.08     0.00  -0.01   0.01    -0.02   0.02  -0.39
    36   6    -0.01  -0.04  -0.13     0.00   0.00   0.01    -0.01   0.06  -0.05
    37   1    -0.01   0.29   0.05     0.00  -0.02  -0.00    -0.00  -0.03  -0.11
    38   6     0.01  -0.10   0.17    -0.00   0.01  -0.02     0.01  -0.07   0.09
    39   1    -0.04   0.38  -0.28     0.00  -0.04   0.03    -0.01   0.13  -0.10
                     91                     92                     93
                      A                      B                      A
 Frequencies --   1568.5481              1622.4296              1632.8679
 Red. masses --      6.9087                 5.8085                 6.2198
 Frc consts  --     10.0148                 9.0084                 9.7707
 IR Inten    --      4.2787               295.3518               648.8920
 RamAct Fr= 1--    102.8375               997.0386              1773.6810
  Dep-P Fr= 1--      0.2182                 0.7500                 0.1227
  Dep-U Fr= 1--      0.3583                 0.8571                 0.2187
 Alpha2 Fr= 1--      1.3301                 0.0000                29.3606
 Beta2  Fr= 1--      6.1404               142.4341                64.6365
 AlphaG Fr= 1--     -0.5224                 0.0000               670.9017
 Gamma2 Fr= 1--     89.0830              4713.1678               977.8441
 Delta2 Fr= 1--    -17.1885               119.1342              -116.2392
 Raman1 Fr= 1--     411.350               3988.154               7094.724
 ROA1   Fr= 1--    8001.941             456276.407              90153.380
 CID1   Fr= 1--      19.453                114.408                 12.707
 Raman2 Fr= 1--      73.685               1709.209                775.638
 ROA2   Fr= 1--    2275.501             112162.955              24398.172
 CID2   Fr= 1--      30.882                 65.623                 31.456
 Raman3 Fr= 1--     147.369               3418.418               1551.276
 ROA3   Fr= 1--    8001.941             456276.407              90153.380
 CID3   Fr= 1--      54.299                133.476                 58.116
 RC180  Fr= 1--      -0.283                  0.714                 -0.563
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00   0.00   0.00    -0.00   0.00   0.00     0.00   0.00   0.00
     2   7    -0.00   0.02   0.01     0.00   0.01  -0.00     0.00   0.00  -0.02
     3   7     0.01  -0.21  -0.09     0.03  -0.19  -0.10     0.03  -0.20  -0.11
     4   7    -0.01   0.21  -0.09     0.03  -0.19   0.10    -0.03   0.20  -0.11
     5   7     0.00  -0.02   0.01     0.00   0.01   0.00    -0.00  -0.00  -0.02
     6   6     0.01  -0.07  -0.09    -0.00   0.04   0.04    -0.00   0.04   0.05
     7   1    -0.01   0.14   0.11     0.00  -0.00  -0.00     0.00  -0.03  -0.01
     8   6    -0.01   0.06   0.05     0.00  -0.07   0.03     0.00  -0.06   0.03
     9   1    -0.00  -0.02   0.11    -0.00   0.07  -0.05     0.00   0.04  -0.04
    10   6     0.02  -0.11  -0.19    -0.00   0.06   0.01    -0.00   0.06   0.02
    11   1    -0.02   0.02   0.38     0.00   0.05  -0.09     0.00   0.04  -0.09
    12   6    -0.02   0.12   0.31     0.01  -0.10  -0.17     0.01  -0.09  -0.17
    13   6     0.00   0.15  -0.07    -0.02   0.26   0.21    -0.02   0.27   0.22
    14   1     0.01   0.18  -0.09     0.06  -0.26  -0.37     0.06  -0.26  -0.37
    15   6    -0.00   0.04   0.05    -0.02   0.02  -0.01    -0.01   0.00   0.02
    16   1     0.01   0.03   0.07     0.02   0.06   0.25     0.03   0.11   0.19
    17   6    -0.00  -0.00  -0.01    -0.00   0.00   0.01    -0.00  -0.00  -0.00
    18   1     0.03  -0.02   0.05     0.00  -0.00  -0.00    -0.00   0.00   0.03
    19   1    -0.01  -0.02   0.00    -0.00   0.00  -0.02    -0.00   0.01  -0.01
    20   6    -0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
    21   1    -0.00  -0.00   0.01    -0.00   0.01  -0.01    -0.00   0.01  -0.00
    22   1    -0.00  -0.00  -0.00     0.01   0.00  -0.00     0.00   0.01   0.00
    23   6     0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00  -0.00
    24   1     0.00   0.00  -0.00     0.01   0.00   0.00    -0.00  -0.01   0.00
    25   1     0.00   0.00   0.01    -0.00   0.01   0.01     0.00  -0.01  -0.00
    26   6     0.00   0.00  -0.01    -0.00   0.00  -0.01     0.00   0.00  -0.00
    27   1     0.01   0.02   0.00    -0.00   0.00   0.02     0.00  -0.01  -0.01
    28   1    -0.03   0.02   0.05     0.00  -0.00   0.00     0.00  -0.00   0.03
    29   6     0.00  -0.04   0.05    -0.02   0.02   0.01     0.01  -0.00   0.02
    30   1    -0.01  -0.03   0.07     0.02   0.06  -0.25    -0.03  -0.11   0.19
    31   6    -0.00  -0.15  -0.07    -0.02   0.26  -0.21     0.02  -0.27   0.22
    32   1    -0.01  -0.18  -0.09     0.06  -0.26   0.37    -0.06   0.26  -0.37
    33   6     0.02  -0.12   0.31     0.01  -0.10   0.17    -0.01   0.09  -0.17
    34   6    -0.02   0.11  -0.19    -0.00   0.06  -0.01     0.00  -0.06   0.02
    35   1     0.02  -0.02   0.38     0.00   0.05   0.09    -0.00  -0.04  -0.09
    36   6     0.01  -0.06   0.05     0.00  -0.07  -0.03    -0.00   0.06   0.03
    37   1     0.00   0.02   0.11    -0.00   0.07   0.05    -0.00  -0.04  -0.04
    38   6    -0.01   0.07  -0.09    -0.00   0.04  -0.04     0.00  -0.04   0.05
    39   1     0.01  -0.14   0.11     0.00  -0.00   0.00    -0.00   0.03  -0.01
                     94                     95                     96
                      A                      B                      A
 Frequencies --   2956.7572              2971.1763              3015.1528
 Red. masses --      1.0786                 1.0841                 1.0717
 Frc consts  --      5.5559                 5.6385                 5.7404
 IR Inten    --     21.6305                29.6005                16.3199
 RamAct Fr= 1--    437.4629               174.6080               297.8553
  Dep-P Fr= 1--      0.1232                 0.7500                 0.0718
  Dep-U Fr= 1--      0.2194                 0.8571                 0.1339
 Alpha2 Fr= 1--      7.2327                 0.0000                 5.5850
 Beta2  Fr= 1--     15.9988                24.9440                 6.6469
 AlphaG Fr= 1--     -2.8967                 0.0000                -8.9709
 Gamma2 Fr= 1--    -98.8408                98.3500                10.0844
 Delta2 Fr= 1--    -49.2543               105.5721                 4.1741
 Raman1 Fr= 1--    1749.851                698.432               1191.421
 ROA1   Fr= 1--  -11064.851              12819.906               1101.671
 CID1   Fr= 1--      -6.323                 18.355                  0.925
 Raman2 Fr= 1--     191.986                299.328                 79.763
 ROA2   Fr= 1--   -1978.145               1515.823                208.632
 CID2   Fr= 1--     -10.304                  5.064                  2.616
 Raman3 Fr= 1--     383.972                598.656                159.525
 ROA3   Fr= 1--  -11064.851              12819.906               1101.671
 CID3   Fr= 1--     -28.817                 21.414                  6.906
 RC180  Fr= 1--      -0.561                  0.714                 -0.732
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00  -0.00  -0.00
     2   7     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
     3   7    -0.00   0.00   0.00    -0.00   0.00   0.00     0.00   0.00   0.00
     4   7     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00  -0.00   0.00
     5   7    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
     6   6    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
     7   1    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
     8   6     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
     9   1     0.00  -0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00  -0.00
    10   6    -0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00  -0.00
    11   1     0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00  -0.00   0.00
    12   6    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00   0.00
    13   6     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    14   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    15   6    -0.06   0.01   0.00    -0.06   0.01   0.00    -0.00   0.00  -0.00
    16   1     0.70  -0.09  -0.03     0.69  -0.09  -0.03     0.02  -0.00  -0.00
    17   6     0.00   0.00   0.00     0.01  -0.00  -0.00     0.01  -0.00  -0.00
    18   1    -0.01  -0.02  -0.00     0.00  -0.01  -0.00    -0.01  -0.02   0.00
    19   1    -0.03   0.01   0.00    -0.12   0.01   0.01    -0.16   0.02   0.01
    20   6     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.05  -0.00   0.01
    21   1    -0.03  -0.00   0.00    -0.02  -0.00  -0.00     0.67  -0.02  -0.04
    22   1     0.00  -0.00   0.00     0.00  -0.00   0.01    -0.06   0.07  -0.11
    23   6    -0.00  -0.00  -0.00     0.00   0.00   0.00     0.05   0.00   0.01
    24   1    -0.00   0.00   0.00     0.00  -0.00  -0.01     0.06  -0.07  -0.11
    25   1     0.03   0.00   0.00    -0.02  -0.00   0.00    -0.67   0.02  -0.04
    26   6    -0.00  -0.00   0.00     0.01  -0.00   0.00    -0.01   0.00  -0.00
    27   1     0.03  -0.01   0.00    -0.12   0.01  -0.01     0.16  -0.02   0.01
    28   1     0.01   0.02  -0.00     0.00  -0.01   0.00     0.01   0.02   0.00
    29   6     0.06  -0.01   0.00    -0.06   0.01  -0.00     0.00  -0.00  -0.00
    30   1    -0.70   0.09  -0.03     0.69  -0.09   0.03    -0.02   0.00  -0.00
    31   6    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    32   1     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    33   6     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00   0.00   0.00
    34   6     0.00   0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00  -0.00
    35   1    -0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00   0.00   0.00
    36   6    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
    37   1    -0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00  -0.00
    38   6     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    39   1     0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
                     97                     98                     99
                      B                      A                      B
 Frequencies --   3021.3033              3026.4220              3027.7409
 Red. masses --      1.0658                 1.0612                 1.0600
 Frc consts  --      5.7321                 5.7265                 5.7253
 IR Inten    --     18.6678                 3.3636                46.5324
 RamAct Fr= 1--     28.7535                78.4470                 8.8048
  Dep-P Fr= 1--      0.7500                 0.1330                 0.7500
  Dep-U Fr= 1--      0.8571                 0.2347                 0.8571
 Alpha2 Fr= 1--      0.0000                 1.2659                 0.0000
 Beta2  Fr= 1--      4.1076                 3.0691                 1.2578
 AlphaG Fr= 1--      0.0000                -6.1189                -0.0000
 Gamma2 Fr= 1--      3.4179                -7.1253                12.1561
 Delta2 Fr= 1--     14.3780               -13.1252                -5.0500
 Raman1 Fr= 1--     115.014                313.788                 35.219
 ROA1   Fr= 1--     788.217              -1104.037               1005.390
 CID1   Fr= 1--       6.853                 -3.518                 28.547
 Raman2 Fr= 1--      49.292                 36.829                 15.094
 ROA2   Fr= 1--     -32.993                -66.005                332.147
 CID2   Fr= 1--      -0.669                 -1.792                 22.005
 Raman3 Fr= 1--      98.583                 73.658                 30.188
 ROA3   Fr= 1--     788.217              -1104.037               1005.390
 CID3   Fr= 1--       7.995                -14.989                 33.304
 RC180  Fr= 1--       0.714                 -0.531                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
     2   7    -0.00  -0.00   0.00     0.00  -0.00   0.00     0.00   0.00  -0.00
     3   7    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
     4   7    -0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00   0.00  -0.00
     5   7    -0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
     7   1    -0.00  -0.00   0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
     8   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
     9   1    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
    10   6     0.00   0.00   0.00     0.00  -0.00   0.00     0.00  -0.00  -0.00
    11   1     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00  -0.00  -0.00
    12   6     0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    13   6     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    14   1     0.00  -0.00   0.00     0.00   0.01  -0.01     0.00   0.01  -0.01
    15   6     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.01   0.00   0.00
    16   1    -0.04   0.00   0.00     0.02  -0.01  -0.00     0.09  -0.01  -0.00
    17   6     0.03  -0.01  -0.00    -0.04   0.03   0.00    -0.03   0.03   0.00
    18   1     0.05   0.08   0.00    -0.16  -0.31   0.00    -0.16  -0.31   0.00
    19   1    -0.36   0.05   0.01     0.59  -0.07  -0.02     0.47  -0.06  -0.01
    20   6    -0.04  -0.01   0.02    -0.01  -0.00   0.01    -0.01  -0.01   0.02
    21   1     0.54  -0.02  -0.03     0.11  -0.01  -0.01     0.26  -0.01  -0.01
    22   1    -0.10   0.12  -0.20    -0.05   0.06  -0.10    -0.10   0.13  -0.22
    23   6    -0.04  -0.01  -0.02     0.01   0.00   0.01    -0.01  -0.01  -0.02
    24   1    -0.10   0.12   0.20     0.05  -0.06  -0.10    -0.10   0.13   0.22
    25   1     0.54  -0.02   0.03    -0.11   0.01  -0.01     0.26  -0.01   0.01
    26   6     0.03  -0.01   0.00     0.04  -0.03   0.00    -0.03   0.03  -0.00
    27   1    -0.36   0.05  -0.01    -0.59   0.07  -0.02     0.47  -0.06   0.01
    28   1     0.05   0.08  -0.00     0.16   0.31   0.00    -0.16  -0.31  -0.00
    29   6     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.01   0.00  -0.00
    30   1    -0.04   0.00  -0.00    -0.02   0.01  -0.00     0.09  -0.01   0.00
    31   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    32   1     0.00  -0.00  -0.00    -0.00  -0.01  -0.01     0.00   0.01   0.01
    33   6     0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00  -0.00   0.00
    34   6     0.00   0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00   0.00
    35   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00  -0.00   0.00
    36   6    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    37   1    -0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
    38   6     0.00   0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.00
    39   1    -0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
                    100                    101                    102
                      B                      A                      A
 Frequencies --   3067.5665              3068.6017              3070.6165
 Red. masses --      1.0966                 1.0907                 1.1018
 Frc consts  --      6.0799                 6.0512                 6.1207
 IR Inten    --     40.4624                65.1046                 0.0022
 RamAct Fr= 1--     65.4643               415.9021                88.2797
  Dep-P Fr= 1--      0.7500                 0.1898                 0.4706
  Dep-U Fr= 1--      0.8571                 0.3190                 0.6400
 Alpha2 Fr= 1--      0.0000                 5.8029                 0.4970
 Beta2  Fr= 1--      9.3520                22.1105                 9.4163
 AlphaG Fr= 1--     -0.0000                -8.1475                -2.8499
 Gamma2 Fr= 1--    -62.4819                70.2790                -5.7554
 Delta2 Fr= 1--    -57.6545                32.4460                 1.0323
 Raman1 Fr= 1--     261.857               1663.608                353.119
 ROA1   Fr= 1--   -7843.204               7785.059               -519.491
 CID1   Fr= 1--     -29.952                  4.680                 -1.471
 Raman2 Fr= 1--     112.225                265.326                112.996
 ROA2   Fr= 1--   -1038.329               1427.128               -146.389
 CID2   Fr= 1--      -9.252                  5.379                 -1.296
 Raman3 Fr= 1--     224.449                530.653                225.992
 ROA3   Fr= 1--   -7843.204               7785.059               -519.491
 CID3   Fr= 1--     -34.944                 14.671                 -2.299
 RC180  Fr= 1--       0.714                 -0.362                  0.280
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00   0.00   0.00
     2   7     0.00  -0.00   0.00     0.00  -0.00   0.00     0.00  -0.00  -0.00
     3   7     0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
     4   7     0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
     5   7     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00  -0.00
     6   6     0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
     7   1     0.00  -0.00  -0.00    -0.00  -0.00   0.00     0.00  -0.00  -0.00
     8   6     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00  -0.00   0.00
     9   1    -0.00   0.00   0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
    10   6    -0.00   0.00   0.00    -0.00  -0.00   0.00     0.00  -0.00  -0.00
    11   1    -0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00  -0.00   0.00
    12   6    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    13   6     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    14   1    -0.00  -0.02   0.02     0.00   0.01  -0.00    -0.00  -0.02   0.02
    15   6    -0.00   0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    16   1     0.03  -0.00  -0.00     0.00  -0.00   0.00     0.04  -0.01   0.00
    17   6    -0.03  -0.03   0.00     0.00   0.01   0.00    -0.05  -0.04   0.00
    18   1     0.20   0.43  -0.01    -0.06  -0.12   0.00     0.25   0.55  -0.01
    19   1     0.16  -0.03  -0.00     0.05  -0.00  -0.00     0.33  -0.05  -0.01
    20   6     0.03  -0.02   0.03    -0.03   0.03  -0.04    -0.01   0.00  -0.00
    21   1    -0.17  -0.00   0.02     0.13   0.00  -0.02     0.11  -0.00  -0.01
    22   1    -0.15   0.22  -0.37     0.23  -0.33   0.55     0.02  -0.04   0.06
    23   6     0.03  -0.02  -0.03     0.03  -0.03  -0.04     0.01  -0.00  -0.00
    24   1    -0.15   0.22   0.37    -0.23   0.33   0.55    -0.02   0.04   0.06
    25   1    -0.17  -0.00  -0.02    -0.13  -0.00  -0.02    -0.11   0.00  -0.01
    26   6    -0.03  -0.03  -0.00    -0.00  -0.01   0.00     0.05   0.04   0.00
    27   1     0.16  -0.03   0.00    -0.05   0.00  -0.00    -0.33   0.05  -0.01
    28   1     0.20   0.43   0.01     0.06   0.12   0.00    -0.25  -0.55  -0.01
    29   6    -0.00   0.00   0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    30   1     0.03  -0.00   0.00    -0.00   0.00   0.00    -0.04   0.01   0.00
    31   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    32   1    -0.00  -0.02  -0.02    -0.00  -0.01  -0.00     0.00   0.02   0.02
    33   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    34   6    -0.00   0.00  -0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
    35   1    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
    36   6     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00   0.00   0.00
    37   1    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    38   6     0.00   0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    39   1     0.00  -0.00   0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
                    103                    104                    105
                      B                      B                      A
 Frequencies --   3075.1796              3142.8526              3143.0744
 Red. masses --      1.1046                 1.0911                 1.0910
 Frc consts  --      6.1546                 6.3497                 6.3499
 IR Inten    --     62.4545                20.8138                14.0954
 RamAct Fr= 1--     68.7418               263.0538                43.1677
  Dep-P Fr= 1--      0.7500                 0.7500                 0.2228
  Dep-U Fr= 1--      0.8571                 0.8571                 0.3644
 Alpha2 Fr= 1--      0.0000                 0.0000                 0.5514
 Beta2  Fr= 1--      9.8203                37.5791                 2.6218
 AlphaG Fr= 1--     -0.0000                 0.0000               -51.5544
 Gamma2 Fr= 1--     10.3613               -86.4136               -17.6153
 Delta2 Fr= 1--     37.0763                -5.8881                -5.1434
 Raman1 Fr= 1--     274.967               1052.215                172.671
 ROA1   Fr= 1--    2181.131              -8484.122              -1855.659
 CID1   Fr= 1--       7.932                 -8.063                -10.747
 Raman2 Fr= 1--     117.843                450.949                 31.462
 ROA2   Fr= 1--     -47.939              -2026.821               -381.620
 CID2   Fr= 1--      -0.407                 -4.495                -12.130
 Raman3 Fr= 1--     235.686                901.899                 62.924
 ROA3   Fr= 1--    2181.131              -8484.122              -1855.659
 CID3   Fr= 1--       9.254                 -9.407                -29.490
 RC180  Fr= 1--       0.714                  0.714                 -0.271
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00  -0.00     0.00   0.00  -0.00     0.00  -0.00  -0.00
     2   7     0.00  -0.00   0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
     3   7     0.00  -0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   7     0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
     5   7     0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
     6   6     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
     7   1    -0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
     8   6     0.00   0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
     9   1    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    10   6    -0.00  -0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    11   1    -0.00   0.00  -0.00     0.00  -0.01   0.00     0.00  -0.01   0.00
    12   6    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    13   6     0.00   0.00  -0.00    -0.00  -0.05   0.04    -0.00  -0.05   0.04
    14   1    -0.00  -0.01   0.01     0.04   0.53  -0.46     0.04   0.53  -0.46
    15   6    -0.01   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    16   1     0.06  -0.01  -0.00     0.01  -0.00  -0.00     0.01  -0.00  -0.00
    17   6    -0.04  -0.02   0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    18   1     0.16   0.34  -0.00     0.01   0.03   0.00     0.01   0.03   0.00
    19   1     0.31  -0.05  -0.01     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    20   6    -0.04   0.02  -0.02    -0.00   0.00  -0.00    -0.00  -0.00   0.00
    21   1     0.32  -0.00  -0.03     0.00   0.00   0.00     0.00  -0.00  -0.00
    22   1     0.13  -0.19   0.31    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    23   6    -0.04   0.02   0.02    -0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.13  -0.19  -0.31    -0.00   0.00   0.00     0.00  -0.00  -0.00
    25   1     0.32  -0.00   0.03     0.00   0.00  -0.00    -0.00   0.00  -0.00
    26   6    -0.04  -0.02  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    27   1     0.31  -0.05   0.01     0.00  -0.00   0.00    -0.00   0.00  -0.00
    28   1     0.16   0.34   0.00     0.01   0.03  -0.00    -0.01  -0.03   0.00
    29   6    -0.01   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    30   1     0.06  -0.01   0.00     0.01  -0.00   0.00    -0.01   0.00  -0.00
    31   6     0.00   0.00   0.00    -0.00  -0.05  -0.04     0.00   0.05   0.04
    32   1    -0.00  -0.01  -0.01     0.04   0.53   0.46    -0.04  -0.53  -0.46
    33   6    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    34   6    -0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    35   1    -0.00   0.00   0.00     0.00  -0.01  -0.00    -0.00   0.01   0.00
    36   6     0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    37   1    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    38   6     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    39   1    -0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00  -0.00   0.00
                    106                    107                    108
                      B                      A                      B
 Frequencies --   3224.8771              3226.3475              3232.9339
 Red. masses --      1.0889                 1.0887                 1.0942
 Frc consts  --      6.6719                 6.6768                 6.7382
 IR Inten    --      0.3921                 0.9671                11.3604
 RamAct Fr= 1--    130.2412                96.7503                 1.5825
  Dep-P Fr= 1--      0.7500                 0.7397                 0.7500
  Dep-U Fr= 1--      0.8571                 0.8504                 0.8571
 Alpha2 Fr= 1--      0.0000                 0.0170                 0.0000
 Beta2  Fr= 1--     18.6059                13.7123                 0.2261
 AlphaG Fr= 1--     -0.0000                 2.2957                -0.0000
 Gamma2 Fr= 1--    -42.2115               -41.6654                27.1520
 Delta2 Fr= 1--     -4.5782                -4.7570                -0.0748
 Raman1 Fr= 1--     520.965                387.001                  6.330
 ROA1   Fr= 1--   -4198.810              -4152.101               2604.197
 CID1   Fr= 1--      -8.060                -10.729                411.398
 Raman2 Fr= 1--     223.271                164.547                  2.713
 ROA2   Fr= 1--    -976.451               -961.913                652.245
 CID2   Fr= 1--      -4.373                 -5.846                240.423
 Raman3 Fr= 1--     446.541                329.095                  5.426
 ROA3   Fr= 1--   -4198.810              -4152.101               2604.197
 CID3   Fr= 1--      -9.403                -12.617                479.964
 RC180  Fr= 1--       0.714                  0.701                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00   0.00     0.00   0.00   0.00     0.00  -0.00  -0.00
     2   7     0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
     3   7     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     4   7     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
     5   7     0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
     6   6    -0.00  -0.03   0.03     0.00   0.02  -0.02    -0.00  -0.03   0.03
     7   1     0.01   0.31  -0.33    -0.00  -0.23   0.24     0.01   0.31  -0.33
     8   6     0.00  -0.02  -0.03    -0.00   0.02   0.03    -0.00   0.01   0.00
     9   1    -0.03   0.22   0.37     0.03  -0.24  -0.39     0.00  -0.04  -0.05
    10   6    -0.00   0.03  -0.01     0.00  -0.04   0.01     0.00  -0.05   0.01
    11   1     0.01  -0.32   0.09    -0.01   0.41  -0.11    -0.02   0.52  -0.14
    12   6     0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    13   6     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    14   1    -0.00  -0.00   0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    15   6     0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    16   1    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    17   6     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
    18   1    -0.00  -0.00  -0.00     0.00   0.00  -0.00     0.00   0.00   0.00
    19   1    -0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
    20   6    -0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
    22   1     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    23   6    -0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.00
    24   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    25   1     0.00   0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00  -0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00   0.00
    27   1    -0.00   0.00   0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
    28   1    -0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00  -0.00
    29   6     0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    30   1    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    31   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    32   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    33   6     0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    34   6    -0.00   0.03   0.01    -0.00   0.04   0.01     0.00  -0.05  -0.01
    35   1     0.01  -0.32  -0.09     0.01  -0.41  -0.11    -0.02   0.52   0.14
    36   6     0.00  -0.02   0.03     0.00  -0.02   0.03    -0.00   0.01  -0.00
    37   1    -0.03   0.22  -0.37    -0.03   0.24  -0.39     0.00  -0.04   0.05
    38   6    -0.00  -0.03  -0.03    -0.00  -0.02  -0.02    -0.00  -0.03  -0.03
    39   1     0.01   0.31   0.33     0.00   0.23   0.24     0.01   0.31   0.33
                    109                    110                    111
                      A                      B                      A
 Frequencies --   3235.1839              3248.9025              3249.9243
 Red. masses --      1.0938                 1.1034                 1.1032
 Frc consts  --      6.7449                 6.8622                 6.8651
 IR Inten    --      3.0187                 8.1071                15.1987
 RamAct Fr= 1--    162.1751                73.6412               476.3758
  Dep-P Fr= 1--      0.5945                 0.7500                 0.1028
  Dep-U Fr= 1--      0.7457                 0.8571                 0.1865
 Alpha2 Fr= 1--      0.4686                 0.0000                 8.2833
 Beta2  Fr= 1--     20.1554                10.5202                14.8041
 AlphaG Fr= 1--      7.6952                 0.0000               -87.5474
 Gamma2 Fr= 1--      2.0166               -10.7182              -198.2030
 Delta2 Fr= 1--     -0.3563                20.1633               -12.0920
 Raman1 Fr= 1--     648.700                294.565               1905.503
 ROA1   Fr= 1--     182.195               -383.723             -19414.430
 CID1   Fr= 1--       0.281                 -1.303                -10.189
 Raman2 Fr= 1--     241.865                126.242                177.649
 ROA2   Fr= 1--      51.249               -418.543              -4660.136
 CID2   Fr= 1--       0.212                 -3.315                -26.232
 Raman3 Fr= 1--     483.730                252.484                355.299
 ROA3   Fr= 1--     182.195               -383.723             -19414.430
 CID3   Fr= 1--       0.377                 -1.520                -54.643
 RC180  Fr= 1--       0.491                  0.714                 -0.627
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00  -0.00   0.00
     2   7     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
     3   7    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
     4   7     0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
     5   7    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
     6   6    -0.00  -0.03   0.03     0.00   0.02  -0.02     0.00   0.02  -0.02
     7   1     0.01   0.35  -0.37    -0.00  -0.21   0.21    -0.00  -0.25   0.26
     8   6     0.00  -0.00  -0.01     0.00  -0.03  -0.04     0.00  -0.03  -0.04
     9   1    -0.01   0.04   0.07    -0.04   0.29   0.47    -0.04   0.27   0.45
    10   6     0.00  -0.04   0.01     0.00  -0.03   0.01     0.00  -0.03   0.01
    11   1    -0.01   0.47  -0.13    -0.01   0.31  -0.09    -0.01   0.28  -0.08
    12   6    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    13   6    -0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    14   1     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    15   6    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
    16   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    17   6    -0.00  -0.00   0.00     0.00   0.00  -0.00     0.00  -0.00  -0.00
    18   1     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00   0.00
    19   1    -0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    20   6     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
    21   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00  -0.00   0.00
    22   1    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    23   6    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
    24   1     0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
    25   1     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
    27   1     0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    28   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
    29   6     0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00  -0.00   0.00
    30   1    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    31   6     0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    32   1    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    33   6     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    34   6    -0.00   0.04   0.01     0.00  -0.03  -0.01    -0.00   0.03   0.01
    35   1     0.01  -0.47  -0.13    -0.01   0.31   0.09     0.01  -0.28  -0.08
    36   6    -0.00   0.00  -0.01     0.00  -0.03   0.04    -0.00   0.03  -0.04
    37   1     0.01  -0.04   0.07    -0.04   0.29  -0.47     0.04  -0.27   0.45
    38   6     0.00   0.03   0.03     0.00   0.02   0.02    -0.00  -0.02  -0.02
    39   1    -0.01  -0.35  -0.37    -0.00  -0.21  -0.21     0.00   0.25   0.26

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number 28 and mass  57.93535
 Atom     2 has atomic number  7 and mass  14.00307
 Atom     3 has atomic number  7 and mass  14.00307
 Atom     4 has atomic number  7 and mass  14.00307
 Atom     5 has atomic number  7 and mass  14.00307
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  1 and mass   1.00783
 Atom     8 has atomic number  6 and mass  12.00000
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  6 and mass  12.00000
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  6 and mass  12.00000
 Atom    13 has atomic number  6 and mass  12.00000
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  6 and mass  12.00000
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  6 and mass  12.00000
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  1 and mass   1.00783
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  1 and mass   1.00783
 Atom    31 has atomic number  6 and mass  12.00000
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number  6 and mass  12.00000
 Atom    34 has atomic number  6 and mass  12.00000
 Atom    35 has atomic number  1 and mass   1.00783
 Atom    36 has atomic number  6 and mass  12.00000
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  6 and mass  12.00000
 Atom    39 has atomic number  1 and mass   1.00783
 Molecular mass:   324.08849 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  4818.025056447.50548**********
           X            0.00000  -0.03992   0.99920
           Y            0.00000   0.99920   0.03992
           Z            1.00000   0.00000   0.00000
 This molecule is an asymmetric top.
 Rotational symmetry number  2.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.01798     0.01343     0.00777
 Rotational constants (GHZ):           0.37458     0.27991     0.16197
 Zero-point vibrational energy     839710.6 (Joules/Mol)
                                  200.69564 (Kcal/Mol)
 Warning -- explicit consideration of  27 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     70.44    80.29   101.27   140.62   179.83
          (Kelvin)            217.97   220.77   239.37   307.84   365.98
                              371.82   395.37   399.32   477.88   489.85
                              521.75   557.48   575.77   580.88   614.40
                              639.90   677.02   704.80   825.71   875.68
                              880.58   885.49   952.32   953.35  1002.63
                             1003.74  1062.03  1067.12  1128.36  1162.91
                             1181.85  1191.86  1197.71  1226.84  1236.35
                             1247.84  1269.83  1293.37  1326.67  1329.15
                             1356.82  1380.09  1382.33  1385.44  1449.15
                             1456.59  1527.90  1530.32  1531.17  1545.53
                             1551.71  1583.45  1590.10  1599.06  1605.08
                             1659.19  1689.54  1769.74  1771.69  1785.74
                             1826.50  1828.54  1857.83  1867.31  1885.30
                             1901.92  1907.32  1922.30  1934.55  1955.02
                             1959.88  1978.94  1982.85  1993.50  2003.55
                             2008.45  2044.43  2051.17  2145.07  2146.27
                             2153.64  2154.82  2160.71  2168.25  2248.60
                             2256.79  2334.31  2349.33  4254.11  4274.86
                             4338.13  4346.98  4354.35  4356.24  4413.54
                             4415.03  4417.93  4424.50  4521.86  4522.18
                             4639.88  4641.99  4651.47  4654.71  4674.45
                             4675.92
 
 Zero-point correction=                           0.319829 (Hartree/Particle)
 Thermal correction to Energy=                    0.336763
 Thermal correction to Enthalpy=                  0.337707
 Thermal correction to Gibbs Free Energy=         0.276126
 Sum of electronic and zero-point Energies=          -2348.073912
 Sum of electronic and thermal Energies=             -2348.056978
 Sum of electronic and thermal Enthalpies=           -2348.056034
 Sum of electronic and thermal Free Energies=        -2348.117615
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  211.322             69.676            129.608
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             43.223
 Rotational               0.889              2.981             32.826
 Vibrational            209.544             63.714             53.560
 Vibration     1          0.595              1.978              4.859
 Vibration     2          0.596              1.975              4.600
 Vibration     3          0.598              1.968              4.143
 Vibration     4          0.603              1.951              3.499
 Vibration     5          0.610              1.928              3.022
 Vibration     6          0.619              1.901              2.653
 Vibration     7          0.619              1.899              2.629
 Vibration     8          0.624              1.884              2.476
 Vibration     9          0.644              1.820              2.010
 Vibration    10          0.665              1.755              1.700
 Vibration    11          0.667              1.749              1.672
 Vibration    12          0.677              1.720              1.566
 Vibration    13          0.679              1.715              1.549
 Vibration    14          0.714              1.611              1.250
 Vibration    15          0.720              1.595              1.210
 Vibration    16          0.736              1.549              1.111
 Vibration    17          0.756              1.497              1.010
 Vibration    18          0.766              1.470              0.962
 Vibration    19          0.769              1.462              0.949
 Vibration    20          0.789              1.411              0.868
 Vibration    21          0.804              1.372              0.812
 Vibration    22          0.828              1.315              0.736
 Vibration    23          0.846              1.273              0.684
 Vibration    24          0.930              1.088              0.497
 Vibration    25          0.968              1.014              0.435
 Vibration    26          0.971              1.006              0.429
 Vibration    27          0.975              0.999              0.424
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.979586-127       -127.008958       -292.448932
 Total V=0       0.126467D+21         20.101978         46.286514
 Vib (Bot)       0.128281-141       -141.891838       -326.718032
 Vib (Bot)    1  0.422269D+01          0.625589          1.440473
 Vib (Bot)    2  0.370231D+01          0.568473          1.308958
 Vib (Bot)    3  0.293002D+01          0.466870          1.075008
 Vib (Bot)    4  0.210073D+01          0.322371          0.742287
 Vib (Bot)    5  0.163306D+01          0.213002          0.490454
 Vib (Bot)    6  0.133783D+01          0.126400          0.291046
 Vib (Bot)    7  0.132012D+01          0.120613          0.277723
 Vib (Bot)    8  0.121274D+01          0.083767          0.192881
 Vib (Bot)    9  0.926804D+00         -0.033012         -0.076014
 Vib (Bot)   10  0.765666D+00         -0.115961         -0.267009
 Vib (Bot)   11  0.752174D+00         -0.123682         -0.284788
 Vib (Bot)   12  0.701568D+00         -0.153931         -0.354438
 Vib (Bot)   13  0.693635D+00         -0.158869         -0.365810
 Vib (Bot)   14  0.561797D+00         -0.250421         -0.576615
 Vib (Bot)   15  0.545232D+00         -0.263418         -0.606543
 Vib (Bot)   16  0.504553D+00         -0.297093         -0.684082
 Vib (Bot)   17  0.464179D+00         -0.333314         -0.767485
 Vib (Bot)   18  0.445332D+00         -0.351316         -0.808935
 Vib (Bot)   19  0.440258D+00         -0.356293         -0.820394
 Vib (Bot)   20  0.408966D+00         -0.388313         -0.894123
 Vib (Bot)   21  0.387216D+00         -0.412046         -0.948772
 Vib (Bot)   22  0.358293D+00         -0.445762         -1.026404
 Vib (Bot)   23  0.338515D+00         -0.470423         -1.083188
 Vib (Bot)   24  0.267144D+00         -0.573255         -1.319968
 Vib (Bot)   25  0.243156D+00         -0.614115         -1.414051
 Vib (Bot)   26  0.240946D+00         -0.618079         -1.423180
 Vib (Bot)   27  0.238757D+00         -0.622044         -1.432310
 Vib (V=0)       0.165614D+06          5.219097         12.017414
 Vib (V=0)    1  0.475219D+01          0.676894          1.558606
 Vib (V=0)    2  0.423592D+01          0.626948          1.443601
 Vib (V=0)    3  0.347237D+01          0.540626          1.244838
 Vib (V=0)    4  0.265942D+01          0.424786          0.978107
 Vib (V=0)    5  0.220789D+01          0.343977          0.792036
 Vib (V=0)    6  0.192821D+01          0.285154          0.656591
 Vib (V=0)    7  0.191164D+01          0.281405          0.647959
 Vib (V=0)    8  0.181177D+01          0.258102          0.594303
 Vib (V=0)    9  0.155307D+01          0.191192          0.440236
 Vib (V=0)   10  0.141446D+01          0.150592          0.346751
 Vib (V=0)   11  0.140320D+01          0.147119          0.338753
 Vib (V=0)   12  0.136151D+01          0.134020          0.308593
 Vib (V=0)   13  0.135506D+01          0.131959          0.303846
 Vib (V=0)   14  0.125207D+01          0.097630          0.224802
 Vib (V=0)   15  0.123978D+01          0.093346          0.214936
 Vib (V=0)   16  0.121033D+01          0.082905          0.190896
 Vib (V=0)   17  0.118225D+01          0.072709          0.167418
 Vib (V=0)   18  0.116957D+01          0.068025          0.156634
 Vib (V=0)   19  0.116620D+01          0.066774          0.153754
 Vib (V=0)   20  0.114595D+01          0.059166          0.136235
 Vib (V=0)   21  0.113241D+01          0.054002          0.124344
 Vib (V=0)   22  0.111512D+01          0.047322          0.108963
 Vib (V=0)   23  0.110381D+01          0.042896          0.098772
 Vib (V=0)   24  0.106689D+01          0.028120          0.064749
 Vib (V=0)   25  0.105599D+01          0.023660          0.054479
 Vib (V=0)   26  0.105503D+01          0.023264          0.053567
 Vib (V=0)   27  0.105408D+01          0.022874          0.052668
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.229324D+09          8.360449         19.250646
 Rotational      0.332990D+07          6.522432         15.018454
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       28           0.000000000    0.000000000   -0.000036981
      2        7           0.000016409   -0.000025090    0.000012903
      3        7          -0.000008500   -0.000029420   -0.000010402
      4        7           0.000008500    0.000029420   -0.000010402
      5        7          -0.000016409    0.000025090    0.000012903
      6        6          -0.000012150    0.000002209    0.000004455
      7        1           0.000004897    0.000002317   -0.000007424
      8        6           0.000009887    0.000010029   -0.000012470
      9        1           0.000000486   -0.000001750   -0.000002677
     10        6          -0.000009307    0.000005928    0.000014783
     11        1           0.000000291   -0.000001907    0.000000838
     12        6           0.000001385   -0.000013547    0.000004025
     13        6           0.000010962    0.000024565    0.000010930
     14        1          -0.000000808   -0.000001909    0.000000997
     15        6          -0.000011474    0.000013314    0.000011659
     16        1           0.000011100   -0.000002914   -0.000000668
     17        6           0.000011525    0.000001691   -0.000002402
     18        1          -0.000002776   -0.000001846   -0.000000517
     19        1          -0.000003618    0.000002985   -0.000000029
     20        6          -0.000008927    0.000004225   -0.000005005
     21        1           0.000004332    0.000001488   -0.000000542
     22        1           0.000004963   -0.000002309    0.000000038
     23        6           0.000008927   -0.000004225   -0.000005005
     24        1          -0.000004963    0.000002309    0.000000038
     25        1          -0.000004332   -0.000001488   -0.000000542
     26        6          -0.000011525   -0.000001691   -0.000002402
     27        1           0.000003618   -0.000002985   -0.000000029
     28        1           0.000002776    0.000001846   -0.000000517
     29        6           0.000011474   -0.000013314    0.000011659
     30        1          -0.000011100    0.000002914   -0.000000668
     31        6          -0.000010962   -0.000024565    0.000010930
     32        1           0.000000808    0.000001909    0.000000997
     33        6          -0.000001385    0.000013547    0.000004025
     34        6           0.000009307   -0.000005928    0.000014783
     35        1          -0.000000291    0.000001907    0.000000838
     36        6          -0.000009887   -0.000010029   -0.000012470
     37        1          -0.000000486    0.000001750   -0.000002677
     38        6           0.000012150   -0.000002209    0.000004455
     39        1          -0.000004897   -0.000002317   -0.000007424
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000036981 RMS     0.000009903
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) frequency  1    0.085645:
                 1             2             3 
      1   0.142436D+03 -0.108180D+02  0.000000D+00
      2  -0.108180D+02  0.318233D+03  0.000000D+00
      3   0.000000D+00  0.000000D+00  0.374077D+03
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.085645:
                 1             2             3 
      1   0.500477D+02 -0.238245D+03  0.000000D+00
      2   0.479460D+02 -0.792862D+02  0.000000D+00
      3   0.000000D+00  0.000000D+00  0.297500D+02
 Property number 4 -- D-Q polarizability frequency  1    0.085645:
                 1             2             3 
      1   0.000000D+00  0.000000D+00 -0.232168D+03
      2   0.000000D+00  0.000000D+00  0.255412D+03
      3   0.000000D+00  0.000000D+00 -0.232448D+02
      4   0.000000D+00  0.000000D+00 -0.657712D+02
      5  -0.827349D+02 -0.460337D+02  0.000000D+00
      6  -0.867663D+02  0.586433D+03  0.000000D+00
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=   117 ND12= 1 LenFil=    4215:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.000000D+00  0.000000D+00 -0.184517D+01  0.000000D+00  0.000000D+00
      2   0.000000D+00  0.000000D+00  0.318993D+01  0.000000D+00  0.000000D+00
      3  -0.184517D+01  0.318993D+01  0.000000D+00  0.347687D+00  0.141918D+01
                 6             7             8             9            10 
      1   0.347687D+00  0.279937D+00  0.163512D+01  0.000000D+00  0.323791D+00
      2   0.141918D+01  0.163512D+01  0.266583D+02  0.000000D+00 -0.988963D+00
      3   0.000000D+00  0.000000D+00  0.000000D+00 -0.921088D+01  0.411448D+00
                11            12            13            14            15 
      1  -0.988963D+00  0.411448D+00  0.335364D-01  0.473825D+00  0.106737D+01
      2   0.687642D+01  0.274214D+00  0.473825D+00  0.941983D+01 -0.100341D+01
      3   0.274214D+00 -0.452899D+01  0.106737D+01 -0.100341D+01 -0.119057D+02
                16            17            18            19            20 
      1  -0.698744D+00  0.178774D+01 -0.115977D+01  0.482113D+00 -0.390224D+01
      2   0.178774D+01 -0.259287D+02 -0.451740D+01 -0.390224D+01 -0.393503D+01
      3  -0.115977D+01 -0.451740D+01  0.189999D+02 -0.257259D+01  0.757377D+00
                21            22            23            24            25 
      1  -0.257259D+01 -0.169865D+01  0.596575D+01  0.707258D+01 -0.121661D+01
      2   0.757377D+00  0.596575D+01 -0.278773D+02 -0.477207D+02  0.141050D+01
      3   0.321073D+01  0.707258D+01 -0.477207D+02 -0.655881D+02  0.357811D+01
                26            27            28            29            30 
      1   0.141050D+01  0.357811D+01 -0.482113D+00  0.390224D+01 -0.257259D+01
      2  -0.259692D+02 -0.826134D+01  0.390224D+01  0.393503D+01  0.757377D+00
      3  -0.826134D+01 -0.274127D+02 -0.257259D+01  0.757377D+00 -0.321073D+01
                31            32            33            34            35 
      1   0.169865D+01 -0.596575D+01  0.707258D+01 -0.121661D+01  0.141050D+01
      2  -0.596575D+01  0.278773D+02 -0.477207D+02  0.141050D+01 -0.259692D+02
      3   0.707258D+01 -0.477207D+02  0.655881D+02 -0.357811D+01  0.826134D+01
                36            37            38            39            40 
      1  -0.357811D+01 -0.323791D+00  0.988963D+00  0.411448D+00 -0.335364D-01
      2   0.826134D+01  0.988963D+00 -0.687642D+01  0.274214D+00 -0.473825D+00
      3  -0.274127D+02  0.411448D+00  0.274214D+00  0.452899D+01  0.106737D+01
                41            42            43            44            45 
      1  -0.473825D+00  0.106737D+01 -0.698744D+00  0.178774D+01  0.115977D+01
      2  -0.941983D+01 -0.100341D+01  0.178774D+01 -0.259287D+02  0.451740D+01
      3  -0.100341D+01  0.119057D+02  0.115977D+01  0.451740D+01  0.189999D+02
                46            47            48            49            50 
      1  -0.113266D+01  0.134236D+01  0.747575D+01 -0.227421D+01 -0.115891D+01
      2   0.134236D+01 -0.489020D+01 -0.857005D+00 -0.115891D+01  0.231204D+02
      3   0.747575D+01 -0.857005D+00  0.341853D+01  0.231921D+01  0.141903D+01
                51            52            53            54            55 
      1   0.231921D+01  0.113596D+01 -0.118625D+01  0.968464D+00  0.157847D+00
      2   0.141903D+01 -0.118625D+01  0.261733D+02  0.195041D+01 -0.334961D+00
      3  -0.303616D+02  0.968464D+00  0.195041D+01 -0.630364D+01 -0.781623D+00
                56            57            58            59            60 
      1  -0.334961D+00 -0.781623D+00 -0.306801D+00 -0.135727D+00  0.175857D+00
      2   0.477711D-01  0.615872D-01 -0.135727D+00 -0.101794D+01  0.144084D+01
      3   0.615872D-01 -0.910025D+00  0.175857D+00  0.144084D+01 -0.235793D+01
                61            62            63            64            65 
      1   0.676272D+00  0.292694D-01 -0.454176D+00 -0.133704D+01  0.411041D+01
      2   0.292694D-01  0.165609D+01 -0.100091D+01  0.411041D+01 -0.227211D-01
      3  -0.454176D+00 -0.100091D+01  0.731438D+01  0.613475D+01  0.133074D+00
                66            67            68            69            70 
      1   0.613475D+01  0.131841D+01  0.500076D+00 -0.235300D+01  0.270006D+01
      2   0.133074D+00  0.500076D+00 -0.162279D+02  0.799980D+01 -0.495166D+00
      3   0.887333D-01 -0.235300D+01  0.799980D+01  0.348008D+02  0.152389D+01
                71            72            73            74            75 
      1  -0.495166D+00  0.152389D+01  0.156537D-01 -0.141986D+00 -0.397792D+00
      2   0.190277D+02  0.643429D+00 -0.141986D+00 -0.223217D+00 -0.574724D+00
      3   0.643429D+00 -0.128328D+02 -0.397792D+00 -0.574724D+00 -0.995358D+00
                76            77            78            79            80 
      1   0.437863D+00 -0.463594D+00 -0.449242D+00  0.776037D+00 -0.608741D+00
      2  -0.463594D+00  0.506135D+01  0.453100D+01 -0.608741D+00  0.547380D+01
      3  -0.449242D+00  0.453100D+01  0.449335D+01 -0.969924D+00  0.695200D+01
                81            82            83            84            85 
      1  -0.969924D+00 -0.104171D+01  0.822174D+01  0.255856D+01  0.287589D+01
      2   0.695200D+01  0.822174D+01  0.170769D+00 -0.946929D+00 -0.105662D+01
      3   0.113933D+02  0.255856D+01 -0.946929D+00 -0.261022D+01 -0.188803D+01
                86            87            88            89            90 
      1  -0.105662D+01 -0.188803D+01 -0.124149D+01 -0.455537D+00 -0.297587D+01
      2   0.149052D+02  0.149052D+02 -0.455537D+00 -0.435055D+01  0.170241D+02
      3   0.149052D+02  0.218822D+02 -0.297587D+01  0.170241D+02  0.316569D+02
                91            92            93            94            95 
      1   0.859730D-01 -0.648368D+00 -0.471024D+00  0.798141D+00 -0.672345D+00
      2  -0.648368D+00 -0.839430D+00 -0.182175D+00 -0.672345D+00  0.154086D+02
      3  -0.471024D+00 -0.182175D+00  0.101070D+00  0.721212D-01  0.193978D+00
                96            97            98            99           100 
      1   0.721212D-01 -0.192647D+00  0.208007D-01 -0.141837D+00  0.469083D+00
      2   0.193978D+00  0.208007D-01 -0.327061D+01  0.134625D+01  0.508096D-01
      3  -0.824024D+00 -0.141837D+00  0.134625D+01  0.762087D+00 -0.224925D+01
               101           102           103           104           105 
      1   0.508096D-01 -0.224925D+01 -0.136006D+01  0.195517D+01  0.161763D+01
      2  -0.113018D+01  0.246258D+01  0.195517D+01 -0.154539D+02 -0.209378D+02
      3   0.246258D+01  0.532203D+01  0.161763D+01 -0.209378D+02 -0.124249D+02
               106           107           108           109           110 
      1  -0.567840D+00  0.209363D+01  0.283841D+01  0.321633D+00  0.230845D+01
      2   0.209363D+01 -0.191166D+02 -0.210224D+02  0.230845D+01 -0.102350D+00
      3   0.283841D+01 -0.210224D+02 -0.308807D+02 -0.325143D+01 -0.324597D+00
               111           112           113           114           115 
      1  -0.325143D+01  0.149333D+01 -0.487431D+01 -0.595889D+01 -0.779006D+00
      2  -0.324597D+00 -0.487431D+01  0.394008D+02  0.451656D+02 -0.922753D+00
      3   0.341890D+00 -0.595889D+01  0.451656D+02  0.651195D+02 -0.908986D+00
               116           117           118           119           120 
      1  -0.922753D+00 -0.908986D+00  0.120369D+00  0.727420D+00 -0.878424D-01
      2   0.111995D+02  0.107214D+02  0.727420D+00  0.249779D+01 -0.592260D+00
      3   0.107214D+02  0.123178D+02 -0.878424D-01 -0.592260D+00 -0.252129D+01
               121           122           123           124           125 
      1   0.723841D+00  0.396763D+00 -0.668076D-01 -0.373210D+00 -0.329661D+00
      2   0.396763D+00  0.646159D+01 -0.496659D+01 -0.329661D+00 -0.179235D+01
      3  -0.668076D-01 -0.496659D+01  0.364160D+01 -0.114340D+00  0.502729D+01
               126           127           128           129           130 
      1  -0.114340D+00 -0.727719D+01  0.344006D+01  0.433789D+01  0.173176D+01
      2   0.502729D+01  0.344006D+01  0.864762D+00 -0.782780D+01 -0.618506D+00
      3  -0.166862D+01  0.433789D+01 -0.782780D+01 -0.112720D+02 -0.209455D+01
               131           132           133           134           135 
      1  -0.618506D+00 -0.209455D+01  0.131496D+01 -0.249375D+01 -0.343277D+01
      2   0.109364D+02  0.451935D+01 -0.249375D+01  0.674540D+01  0.721760D+01
      3   0.451935D+01  0.436604D+01 -0.343277D+01  0.721760D+01  0.231952D+02
               136           137           138           139           140 
      1   0.724471D+01 -0.195687D+01 -0.522305D+01 -0.788878D+00  0.107316D+01
      2  -0.195687D+01  0.128197D+01  0.487228D+01  0.107316D+01 -0.260626D+01
      3  -0.522305D+01  0.487228D+01  0.116500D+02  0.358474D+00 -0.110459D+01
               141           142           143           144           145 
      1   0.358474D+00 -0.388212D+00  0.390301D+00  0.167904D+01  0.574089D+01
      2  -0.110459D+01  0.390301D+00 -0.136836D+01 -0.888962D+00 -0.193535D+01
      3   0.747113D-01  0.167904D+01 -0.888962D+00 -0.571849D+01  0.931501D-01
               146           147           148           149           150 
      1  -0.193535D+01  0.931501D-01 -0.142439D+01 -0.224481D+01  0.104882D+00
      2  -0.274246D+01  0.141661D+01 -0.224481D+01 -0.286329D+01  0.781541D+00
      3   0.141661D+01 -0.247046D+01  0.104882D+00  0.781541D+00  0.722529D+01
               151           152           153           154           155 
      1  -0.181902D+00  0.179862D+00 -0.102683D+01  0.635285D+00  0.169518D+01
      2   0.179862D+00  0.267402D+00  0.290911D+01  0.169518D+01  0.251670D+01
      3  -0.102683D+01  0.290911D+01 -0.540944D+01 -0.532170D+00 -0.847979D+00
               156           157           158           159           160 
      1  -0.532170D+00  0.125751D+01  0.168291D+01 -0.330167D+00 -0.120489D+00
      2  -0.847979D+00  0.168291D+01  0.743148D+01 -0.224492D+01 -0.153351D+00
      3   0.220512D+01 -0.330167D+00 -0.224492D+01  0.220118D+01  0.756917D+00
               161           162           163           164           165 
      1  -0.153351D+00  0.756917D+00 -0.640317D+01  0.176930D+01 -0.141277D+01
      2  -0.500536D+00  0.126114D+01  0.176930D+01 -0.151299D+01  0.642432D+00
      3   0.126114D+01 -0.445383D+00 -0.141277D+01  0.642432D+00 -0.315728D+01
               166           167           168           169           170 
      1   0.849633D+00 -0.940744D+00  0.362807D+00  0.263130D-01 -0.373159D-01
      2  -0.940744D+00  0.133173D+01 -0.519342D+00 -0.373159D-01 -0.163584D-02
      3   0.362807D+00 -0.519342D+00 -0.833022D+00 -0.998992D+00  0.153103D+00
               171           172           173           174           175 
      1  -0.998992D+00 -0.656317D+01 -0.356943D+00  0.172453D+01  0.134301D+00
      2   0.153103D+00 -0.356943D+00  0.181095D+01 -0.830068D+00  0.164449D+01
      3   0.491825D+00  0.172453D+01 -0.830068D+00  0.428495D+01 -0.582431D+00
               176           177           178           179           180 
      1   0.164449D+01 -0.582431D+00  0.719690D+00 -0.269340D+00  0.227858D+01
      2   0.165170D+01  0.673696D+00 -0.269340D+00  0.855383D+00 -0.575527D+01
      3   0.673696D+00 -0.819319D+01  0.227858D+01 -0.575527D+01  0.268133D+01
               181           182           183           184           185 
      1   0.760028D+01  0.827623D+00 -0.297003D+01 -0.888221D-01  0.767312D+00
      2   0.827623D+00  0.138969D+01 -0.164218D+00  0.767312D+00 -0.223631D+00
      3  -0.297003D+01 -0.164218D+00  0.330388D+01 -0.206539D-01 -0.542873D+00
               186           187           188           189           190 
      1  -0.206539D-01 -0.714959D+00 -0.550907D-01  0.124274D+01 -0.238362D+00
      2  -0.542873D+00 -0.550907D-01 -0.121599D+00  0.802325D+00  0.738560D+00
      3   0.713316D+00  0.124274D+01  0.802325D+00 -0.113958D+01 -0.186392D+01
               191           192           193           194           195 
      1   0.738560D+00 -0.186392D+01  0.573963D+00 -0.689558D+00  0.419011D+00
      2  -0.122660D+01  0.932636D+00 -0.689558D+00  0.253137D+01 -0.329936D+01
      3   0.932636D+00 -0.382100D+01  0.419011D+00 -0.329936D+01  0.591892D+01
               196           197           198           199           200 
      1  -0.101415D+01  0.277296D+00 -0.130850D+01  0.656317D+01  0.356943D+00
      2   0.277296D+00 -0.230773D+01  0.394293D+01  0.356943D+00 -0.181095D+01
      3  -0.130850D+01  0.394293D+01 -0.123960D+02  0.172453D+01 -0.830068D+00
               201           202           203           204           205 
      1   0.172453D+01 -0.134301D+00 -0.164449D+01 -0.582431D+00  0.719690D+00
      2  -0.830068D+00 -0.164449D+01 -0.165170D+01  0.673696D+00 -0.269340D+00
      3  -0.428495D+01 -0.582431D+00  0.673696D+00  0.819319D+01 -0.227858D+01
               206           207           208           209           210 
      1  -0.269340D+00 -0.227858D+01  0.238362D+00 -0.738560D+00 -0.186392D+01
      2   0.855383D+00  0.575527D+01 -0.738560D+00  0.122660D+01  0.932636D+00
      3   0.575527D+01  0.268133D+01 -0.186392D+01  0.932636D+00  0.382100D+01
               211           212           213           214           215 
      1  -0.573963D+00  0.689558D+00  0.419011D+00 -0.101415D+01  0.277296D+00
      2   0.689558D+00 -0.253137D+01 -0.329936D+01  0.277296D+00 -0.230773D+01
      3   0.419011D+00 -0.329936D+01 -0.591892D+01  0.130850D+01 -0.394293D+01
               216           217           218           219           220 
      1   0.130850D+01 -0.760028D+01 -0.827623D+00 -0.297003D+01  0.888221D-01
      2  -0.394293D+01 -0.827623D+00 -0.138969D+01 -0.164218D+00 -0.767312D+00
      3  -0.123960D+02 -0.297003D+01 -0.164218D+00 -0.330388D+01 -0.206539D-01
               221           222           223           224           225 
      1  -0.767312D+00 -0.206539D-01 -0.714959D+00 -0.550907D-01 -0.124274D+01
      2   0.223631D+00 -0.542873D+00 -0.550907D-01 -0.121599D+00 -0.802325D+00
      3  -0.542873D+00 -0.713316D+00 -0.124274D+01 -0.802325D+00 -0.113958D+01
               226           227           228           229           230 
      1  -0.574089D+01  0.193535D+01  0.931501D-01  0.142439D+01  0.224481D+01
      2   0.193535D+01  0.274246D+01  0.141661D+01  0.224481D+01  0.286329D+01
      3   0.931501D-01  0.141661D+01  0.247046D+01  0.104882D+00  0.781541D+00
               231           232           233           234           235 
      1   0.104882D+00 -0.181902D+00  0.179862D+00  0.102683D+01  0.640317D+01
      2   0.781541D+00  0.179862D+00  0.267402D+00 -0.290911D+01 -0.176930D+01
      3  -0.722529D+01  0.102683D+01 -0.290911D+01 -0.540944D+01 -0.141277D+01
               236           237           238           239           240 
      1  -0.176930D+01 -0.141277D+01 -0.849633D+00  0.940744D+00  0.362807D+00
      2   0.151299D+01  0.642432D+00  0.940744D+00 -0.133173D+01 -0.519342D+00
      3   0.642432D+00  0.315728D+01  0.362807D+00 -0.519342D+00  0.833022D+00
               241           242           243           244           245 
      1   0.263130D-01 -0.373159D-01  0.998992D+00 -0.635285D+00 -0.169518D+01
      2  -0.373159D-01 -0.163584D-02 -0.153103D+00 -0.169518D+01 -0.251670D+01
      3   0.998992D+00 -0.153103D+00  0.491825D+00 -0.532170D+00 -0.847979D+00
               246           247           248           249           250 
      1  -0.532170D+00 -0.125751D+01 -0.168291D+01 -0.330167D+00 -0.120489D+00
      2  -0.847979D+00 -0.168291D+01 -0.743148D+01 -0.224492D+01 -0.153351D+00
      3  -0.220512D+01 -0.330167D+00 -0.224492D+01 -0.220118D+01 -0.756917D+00
               251           252           253           254           255 
      1  -0.153351D+00 -0.756917D+00  0.727719D+01 -0.344006D+01  0.433789D+01
      2  -0.500536D+00 -0.126114D+01 -0.344006D+01 -0.864762D+00 -0.782780D+01
      3  -0.126114D+01 -0.445383D+00  0.433789D+01 -0.782780D+01  0.112720D+02
               256           257           258           259           260 
      1  -0.173176D+01  0.618506D+00 -0.209455D+01  0.131496D+01 -0.249375D+01
      2   0.618506D+00 -0.109364D+02  0.451935D+01 -0.249375D+01  0.674540D+01
      3  -0.209455D+01  0.451935D+01 -0.436604D+01  0.343277D+01 -0.721760D+01
               261           262           263           264           265 
      1   0.343277D+01 -0.724471D+01  0.195687D+01 -0.522305D+01  0.788878D+00
      2  -0.721760D+01  0.195687D+01 -0.128197D+01  0.487228D+01 -0.107316D+01
      3   0.231952D+02 -0.522305D+01  0.487228D+01 -0.116500D+02  0.358474D+00
               266           267           268           269           270 
      1  -0.107316D+01  0.358474D+00 -0.388212D+00  0.390301D+00 -0.167904D+01
      2   0.260626D+01 -0.110459D+01  0.390301D+00 -0.136836D+01  0.888962D+00
      3  -0.110459D+01 -0.747113D-01 -0.167904D+01  0.888962D+00 -0.571849D+01
               271           272           273           274           275 
      1  -0.321633D+00 -0.230845D+01 -0.325143D+01 -0.149333D+01  0.487431D+01
      2  -0.230845D+01  0.102350D+00 -0.324597D+00  0.487431D+01 -0.394008D+02
      3  -0.325143D+01 -0.324597D+00 -0.341890D+00 -0.595889D+01  0.451656D+02
               276           277           278           279           280 
      1  -0.595889D+01 -0.779006D+00 -0.922753D+00  0.908986D+00 -0.120369D+00
      2   0.451656D+02 -0.922753D+00  0.111995D+02 -0.107214D+02 -0.727420D+00
      3  -0.651195D+02  0.908986D+00 -0.107214D+02  0.123178D+02 -0.878424D-01
               281           282           283           284           285 
      1  -0.727420D+00 -0.878424D-01 -0.723841D+00 -0.396763D+00 -0.668076D-01
      2  -0.249779D+01 -0.592260D+00 -0.396763D+00 -0.646159D+01 -0.496659D+01
      3  -0.592260D+00  0.252129D+01 -0.668076D-01 -0.496659D+01 -0.364160D+01
               286           287           288           289           290 
      1  -0.373210D+00 -0.329661D+00  0.114340D+00 -0.469083D+00 -0.508096D-01
      2  -0.329661D+00 -0.179235D+01 -0.502729D+01 -0.508096D-01  0.113018D+01
      3   0.114340D+00 -0.502729D+01 -0.166862D+01 -0.224925D+01  0.246258D+01
               291           292           293           294           295 
      1  -0.224925D+01  0.136006D+01 -0.195517D+01  0.161763D+01 -0.567840D+00
      2   0.246258D+01 -0.195517D+01  0.154539D+02 -0.209378D+02  0.209363D+01
      3  -0.532203D+01  0.161763D+01 -0.209378D+02  0.124249D+02 -0.283841D+01
               296           297           298           299           300 
      1   0.209363D+01 -0.283841D+01  0.104171D+01 -0.822174D+01  0.255856D+01
      2  -0.191166D+02  0.210224D+02 -0.822174D+01 -0.170769D+00 -0.946929D+00
      3   0.210224D+02 -0.308807D+02  0.255856D+01 -0.946929D+00  0.261022D+01
               301           302           303           304           305 
      1  -0.287589D+01  0.105662D+01 -0.188803D+01 -0.124149D+01 -0.455537D+00
      2   0.105662D+01 -0.149052D+02  0.149052D+02 -0.455537D+00 -0.435055D+01
      3  -0.188803D+01  0.149052D+02 -0.218822D+02  0.297587D+01 -0.170241D+02
               306           307           308           309           310 
      1   0.297587D+01 -0.859730D-01  0.648368D+00 -0.471024D+00 -0.798141D+00
      2  -0.170241D+02  0.648368D+00  0.839430D+00 -0.182175D+00  0.672345D+00
      3   0.316569D+02 -0.471024D+00 -0.182175D+00 -0.101070D+00  0.721212D-01
               311           312           313           314           315 
      1   0.672345D+00  0.721212D-01 -0.192647D+00  0.208007D-01  0.141837D+00
      2  -0.154086D+02  0.193978D+00  0.208007D-01 -0.327061D+01 -0.134625D+01
      3   0.193978D+00  0.824024D+00  0.141837D+00 -0.134625D+01  0.762087D+00
               316           317           318           319           320 
      1   0.133704D+01 -0.411041D+01  0.613475D+01 -0.131841D+01 -0.500076D+00
      2  -0.411041D+01  0.227211D-01  0.133074D+00 -0.500076D+00  0.162279D+02
      3   0.613475D+01  0.133074D+00 -0.887333D-01 -0.235300D+01  0.799980D+01
               321           322           323           324           325 
      1  -0.235300D+01  0.270006D+01 -0.495166D+00 -0.152389D+01 -0.156537D-01
      2   0.799980D+01 -0.495166D+00  0.190277D+02 -0.643429D+00  0.141986D+00
      3  -0.348008D+02 -0.152389D+01 -0.643429D+00 -0.128328D+02 -0.397792D+00
               326           327           328           329           330 
      1   0.141986D+00 -0.397792D+00 -0.437863D+00  0.463594D+00 -0.449242D+00
      2   0.223217D+00 -0.574724D+00  0.463594D+00 -0.506135D+01  0.453100D+01
      3  -0.574724D+00  0.995358D+00 -0.449242D+00  0.453100D+01 -0.449335D+01
               331           332           333           334           335 
      1   0.776037D+00 -0.608741D+00  0.969924D+00  0.113266D+01 -0.134236D+01
      2  -0.608741D+00  0.547380D+01 -0.695200D+01 -0.134236D+01  0.489020D+01
      3   0.969924D+00 -0.695200D+01  0.113933D+02  0.747575D+01 -0.857005D+00
               336           337           338           339           340 
      1   0.747575D+01  0.227421D+01  0.115891D+01  0.231921D+01  0.113596D+01
      2  -0.857005D+00  0.115891D+01 -0.231204D+02  0.141903D+01 -0.118625D+01
      3  -0.341853D+01  0.231921D+01  0.141903D+01  0.303616D+02 -0.968464D+00
               341           342           343           344           345 
      1  -0.118625D+01 -0.968464D+00 -0.157847D+00  0.334961D+00 -0.781623D+00
      2   0.261733D+02 -0.195041D+01  0.334961D+00 -0.477711D-01  0.615872D-01
      3  -0.195041D+01 -0.630364D+01 -0.781623D+00  0.615872D-01  0.910025D+00
               346           347           348           349           350 
      1   0.306801D+00  0.135727D+00  0.175857D+00  0.676272D+00  0.292694D-01
      2   0.135727D+00  0.101794D+01  0.144084D+01  0.292694D-01  0.165609D+01
      3   0.175857D+00  0.144084D+01  0.235793D+01  0.454176D+00  0.100091D+01
               351 
      1   0.454176D+00
      2   0.100091D+01
      3   0.731438D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.000000D+00 -0.177664D-05  0.183690D+02  0.000000D+00  0.000000D+00
      2   0.000000D+00  0.000000D+00 -0.200522D+03  0.000000D+00  0.000000D+00
      3   0.172934D+02 -0.618973D+03  0.000000D+00 -0.334845D+02 -0.827677D+02
                 6             7             8             9            10 
      1  -0.363814D+02 -0.106286D+02 -0.405380D+03  0.000000D+00 -0.253918D+02
      2  -0.810297D+02  0.617289D+02 -0.133287D+04 -0.269356D-05 -0.431083D-01
      3   0.000000D+00  0.000000D+00 -0.246824D-05 -0.712025D+03 -0.119527D+02
                11            12            13            14            15 
      1   0.411777D+02  0.138917D+02 -0.177590D+02 -0.319218D+03  0.143010D+03
      2  -0.304385D+03 -0.372973D+02  0.580528D+02 -0.893955D+03  0.381031D+02
      3   0.762639D+01  0.401970D+03 -0.454416D+01  0.888864D+02 -0.425415D+03
                16            17            18            19            20 
      1   0.166394D+01 -0.992524D+02 -0.139062D+03  0.423797D+02 -0.794844D+02
      2   0.231483D+02 -0.376990D+03  0.969112D+02 -0.298667D+00  0.380978D+03
      3  -0.224824D+01  0.201432D+03 -0.436756D+03  0.198260D+02 -0.211359D+02
                21            22            23            24            25 
      1  -0.986069D+01 -0.477524D+02  0.734564D+01  0.349262D+03 -0.176062D+00
      2   0.112672D+03  0.501272D+02 -0.999447D+03 -0.145733D+03 -0.810594D+02
      3  -0.646566D+03  0.335293D+02 -0.339795D+03 -0.557876D+03  0.502300D+01
                26            27            28            29            30 
      1   0.398166D+03  0.644977D+02 -0.423797D+02  0.794844D+02 -0.986069D+01
      2   0.126526D+04 -0.409825D+02  0.298667D+00 -0.380978D+03  0.112672D+03
      3  -0.515112D+02  0.711751D+03  0.198260D+02 -0.211359D+02  0.646566D+03
                31            32            33            34            35 
      1   0.477524D+02 -0.734564D+01  0.349262D+03 -0.176063D+00  0.398166D+03
      2  -0.501272D+02  0.999447D+03 -0.145733D+03 -0.810594D+02  0.126526D+04
      3   0.335293D+02 -0.339795D+03  0.557876D+03 -0.502300D+01  0.515112D+02
                36            37            38            39            40 
      1  -0.644977D+02  0.253918D+02 -0.411777D+02  0.138917D+02  0.177590D+02
      2   0.409825D+02  0.431083D-01  0.304385D+03 -0.372973D+02 -0.580528D+02
      3   0.711751D+03 -0.119527D+02  0.762638D+01 -0.401970D+03 -0.454417D+01
                41            42            43            44            45 
      1   0.319218D+03  0.143010D+03  0.166394D+01 -0.992524D+02  0.139062D+03
      2   0.893955D+03  0.381031D+02  0.231483D+02 -0.376990D+03 -0.969112D+02
      3   0.888864D+02  0.425415D+03  0.224824D+01 -0.201432D+03 -0.436756D+03
                46            47            48            49            50 
      1  -0.410015D+02 -0.411422D+01 -0.171820D+02 -0.181601D+02  0.158083D+02
      2  -0.146014D+02  0.193375D+03  0.403830D+02  0.357737D+02 -0.252345D+03
      3  -0.399261D+00  0.171904D+03 -0.611209D+02  0.186970D+02 -0.139851D+03
                51            52            53            54            55 
      1   0.189407D+03 -0.997676D+01  0.670796D+02  0.662504D+02  0.295437D+01
      2  -0.809312D+02  0.582642D+01 -0.625835D+02 -0.108046D+03  0.729200D+00
      3  -0.109568D+03  0.181397D+02 -0.210176D+03  0.429732D+02 -0.245614D+01
                56            57            58            59            60 
      1  -0.156346D+01  0.329482D+01 -0.861222D+00 -0.221920D+02  0.229751D+02
      2  -0.236747D+02 -0.350662D+01  0.240476D+01  0.892687D+00  0.101160D+01
      3  -0.400065D+01  0.418940D+02  0.160204D-01 -0.416718D+01  0.773692D+01
                61            62            63            64            65 
      1   0.238219D+01  0.800484D+01 -0.325249D+02 -0.147557D+02  0.190253D+01
      2  -0.412142D+01 -0.125957D+02 -0.309729D+01  0.279085D+01  0.247799D+02
      3   0.146371D+01 -0.197211D-01 -0.408111D+01  0.328325D+01  0.227920D+02
                66            67            68            69            70 
      1   0.547566D+00  0.163243D+02 -0.967695D+02 -0.187326D+03 -0.908942D+01
      2  -0.634039D+01 -0.110022D+02  0.707933D+02  0.935832D+02  0.158828D+01
      3  -0.203615D+02 -0.209076D+02  0.198177D+03 -0.156876D+02  0.157751D+02
                71            72            73            74            75 
      1   0.361881D+02  0.747421D+02  0.214652D+01  0.554360D+00  0.231907D+01
      2  -0.151764D+03 -0.478017D+02  0.844806D+00 -0.256082D+02 -0.678952D+00
      3  -0.984541D+02 -0.205203D+02 -0.104885D+01 -0.332981D+02  0.433346D+01
                76            77            78            79            80 
      1   0.280214D+00 -0.512774D+01 -0.384249D+01  0.217501D+01 -0.124823D+02
      2  -0.148515D+01 -0.169545D+02  0.397939D+00 -0.375474D+01 -0.734650D+01
      3   0.239447D+01  0.762546D+00 -0.142108D+02  0.783825D+01 -0.459236D+01
                81            82            83            84            85 
      1  -0.276509D+02  0.242131D+01  0.313373D+01  0.110154D+02  0.726774D+01
      2  -0.311207D+01 -0.356811D+01 -0.106158D+02  0.122798D+02 -0.926628D+01
      3  -0.303446D+01 -0.405559D+01  0.230111D+02  0.337512D+02  0.397067D+01
                86            87            88            89            90 
      1  -0.545688D+02 -0.849575D+02  0.131981D+02 -0.909143D+02 -0.109666D+03
      2   0.212795D+02  0.423590D+02 -0.341216D+01  0.969321D+02  0.891951D+02
      3   0.852923D+02 -0.117401D+02 -0.251286D+02  0.194493D+03 -0.133073D+01
                91            92            93            94            95 
      1   0.228597D+01  0.220111D+01 -0.449399D+00 -0.182362D+01  0.240872D+02
      2  -0.155195D+00  0.118103D+02  0.205684D+01  0.101573D+01 -0.118249D+02
      3   0.240335D+01 -0.243702D+02 -0.301316D+02  0.685917D+01 -0.175573D+01
                96            97            98            99           100 
      1   0.376921D+01  0.763636D+00 -0.116204D+02 -0.240778D+00  0.120581D+02
      2  -0.269081D+00 -0.106352D+01 -0.252195D+01  0.130107D+01 -0.103228D+02
      3  -0.748211D+01 -0.176302D+01  0.182349D+01 -0.293341D+01  0.510775D+01
               101           102           103           104           105 
      1  -0.144015D+02 -0.296084D+02  0.410658D+00  0.602450D+02 -0.687620D+02
      2   0.203899D+03  0.970001D+02 -0.785930D+00  0.320503D+02 -0.401079D+02
      3  -0.610311D+02 -0.131387D+03  0.140320D+02 -0.109377D+03 -0.643341D+01
               106           107           108           109           110 
      1  -0.126713D+02 -0.236728D+01  0.173035D+03  0.805353D+01  0.580068D+01
      2   0.131304D+02 -0.237668D+03 -0.800941D+02  0.250193D+01 -0.127061D+03
      3   0.117771D+02 -0.163762D+03 -0.312926D+02 -0.191400D+00  0.412562D+02
               111           112           113           114           115 
      1   0.901719D+01  0.325197D+02 -0.193217D+03 -0.392531D+03  0.345800D+01
      2   0.955195D+01  0.180024D+01  0.808436D+02  0.124533D+03 -0.620579D+01
      3   0.421303D+02 -0.243357D+02  0.254747D+03  0.569468D+02 -0.311686D+02
               116           117           118           119           120 
      1   0.988420D+01 -0.431249D+02 -0.631376D+01  0.722868D+01  0.122128D+02
      2   0.234086D+03  0.130761D+03  0.558251D+01 -0.146286D+03 -0.501149D+02
      3   0.259348D+03  0.319591D+02 -0.697396D+01  0.465048D+02  0.144394D+03
               121           122           123           124           125 
      1  -0.144899D+01 -0.420477D+01 -0.100619D+02  0.165227D+00 -0.143492D+02
      2   0.853233D+01 -0.759825D+02  0.562592D+01  0.229199D+01 -0.226010D+02
      3   0.481756D+01  0.587441D+01 -0.579694D+02 -0.624372D+01  0.187582D+01
               126           127           128           129           130 
      1  -0.151560D+01 -0.231002D+02  0.426173D+02  0.380902D+02  0.517201D+01
      2  -0.384496D+01 -0.145612D+02 -0.285958D+02  0.106292D+02  0.151480D+02
      3   0.106891D+02 -0.140343D+02  0.912023D+02  0.130574D+03  0.846900D+01
               131           132           133           134           135 
      1  -0.107579D+03 -0.283169D+02  0.132607D+02 -0.406418D+02 -0.776149D+02
      2  -0.240640D+03 -0.538335D+00  0.483036D+01 -0.101592D+03  0.884175D+01
      3  -0.221307D+02 -0.947403D+02  0.320804D+01 -0.132155D+02  0.519264D+01
               136           137           138           139           140 
      1   0.152853D+02 -0.120529D+02 -0.393908D+02 -0.359211D+01  0.141458D+02
      2   0.138556D+02  0.228229D+01  0.452541D+01 -0.161232D+01  0.122918D+02
      3   0.380504D+01 -0.147654D+02 -0.116427D+02  0.526447D-01  0.401338D+00
               141           142           143           144           145 
      1  -0.758475D+00 -0.326009D+01  0.806673D+01  0.157908D+02  0.670649D+01
      2   0.302568D+01 -0.232545D+01  0.292472D+02 -0.279670D+01  0.204283D+02
      3  -0.157626D+02  0.117874D+01 -0.220437D+02 -0.825454D+01  0.105413D+02
               146           147           148           149           150 
      1   0.500388D+01 -0.213664D+01  0.109035D+02  0.226696D+02 -0.229440D+02
      2  -0.406018D+02  0.737115D+01 -0.822253D+01  0.192027D+02  0.677763D+00
      3  -0.104698D+02  0.924821D+01 -0.223462D+01  0.214319D+02  0.416679D+02
               151           152           153           154           155 
      1   0.164906D+01  0.418596D+01 -0.543469D+01 -0.598841D+01 -0.100950D+02
      2  -0.421109D+01  0.136163D+02 -0.587739D+01  0.177742D+01  0.642915D+01
      3   0.266124D+00  0.146521D+02  0.444843D+02  0.125605D+01  0.426629D+01
               156           157           158           159           160 
      1  -0.241306D+01 -0.645918D+01 -0.296339D+02  0.558058D+00 -0.110314D+01
      2  -0.530150D+00  0.466488D+01  0.748803D+00  0.575173D+00 -0.707736D+00
      3  -0.361417D+01  0.508200D+01  0.387611D+01 -0.209332D+01 -0.202340D+00
               161           162           163           164           165 
      1  -0.989660D+00 -0.627356D+01 -0.454055D+01  0.589846D+01  0.497708D+01
      2  -0.766027D+00  0.205689D+01 -0.222797D+02  0.739149D+01 -0.894076D+00
      3  -0.286268D+01 -0.451418D+01 -0.121089D+02 -0.527109D+00 -0.689085D+00
               166           167           168           169           170 
      1   0.318398D+01 -0.464414D+01  0.233092D+01  0.183220D+01  0.634766D+00
      2   0.275095D+01 -0.161450D+01  0.718525D+00 -0.460888D+00 -0.473911D+01
      3   0.225297D+01 -0.109270D+01  0.793501D-01  0.256985D+00 -0.212126D+01
               171           172           173           174           175 
      1  -0.321628D+01  0.216109D+00 -0.595828D+01 -0.140131D+01 -0.899725D+01
      2  -0.446359D+01 -0.320629D+02  0.103093D+02  0.144958D+02  0.197332D+01
      3   0.272606D+01 -0.491983D+01 -0.375620D+01  0.121151D+02  0.172447D+01
               176           177           178           179           180 
      1  -0.173441D+02  0.392601D+01 -0.848060D+00  0.858060D+01  0.331111D+02
      2  -0.186360D+01 -0.582156D+01  0.197435D+01  0.236741D+01  0.913271D+01
      3  -0.517581D+01 -0.164670D+02  0.731464D+00  0.810263D+00  0.170912D+02
               181           182           183           184           185 
      1  -0.183830D+01 -0.865282D+01 -0.213901D+01 -0.391142D+01  0.260287D+01
      2   0.358058D+02  0.397841D+01 -0.905218D+01 -0.496540D+00  0.261004D+01
      3   0.648472D+01 -0.380254D+01 -0.443213D+01  0.587865D+00  0.202156D+01
               186           187           188           189           190 
      1   0.239605D+00 -0.765344D+00  0.276780D+00 -0.398106D+01 -0.203707D+01
      2  -0.698195D-01 -0.357619D+01 -0.919769D+00  0.697964D+01 -0.174514D+01
      3   0.967779D+00 -0.556095D+00  0.159077D+01 -0.807121D+00 -0.509211D+00
               191           192           193           194           195 
      1   0.623676D+01  0.310050D-01  0.341731D+01 -0.103364D+02  0.868857D+01
      2   0.352973D+01 -0.876610D+01  0.362963D+01 -0.303573D+01  0.337498D+01
      3  -0.148842D+01 -0.589793D+01  0.188886D+01  0.554789D+00  0.457921D+01
               196           197           198           199           200 
      1  -0.477245D-01  0.138090D+02 -0.794401D+01 -0.216109D+00  0.595828D+01
      2  -0.836594D+01  0.971815D+01 -0.944471D+01  0.320629D+02 -0.103093D+02
      3  -0.210754D+01  0.326685D+01  0.267022D+01 -0.491983D+01 -0.375620D+01
               201           202           203           204           205 
      1  -0.140131D+01  0.899724D+01  0.173441D+02  0.392601D+01 -0.848061D+00
      2   0.144958D+02 -0.197332D+01  0.186360D+01 -0.582156D+01  0.197435D+01
      3  -0.121151D+02  0.172447D+01 -0.517580D+01  0.164670D+02 -0.731464D+00
               206           207           208           209           210 
      1   0.858060D+01 -0.331111D+02  0.203707D+01 -0.623676D+01  0.310050D-01
      2   0.236741D+01 -0.913271D+01  0.174514D+01 -0.352973D+01 -0.876610D+01
      3  -0.810262D+00  0.170912D+02 -0.509211D+00 -0.148842D+01  0.589793D+01
               211           212           213           214           215 
      1  -0.341731D+01  0.103364D+02  0.868857D+01 -0.477246D-01  0.138090D+02
      2  -0.362963D+01  0.303573D+01  0.337498D+01 -0.836594D+01  0.971815D+01
      3   0.188886D+01  0.554789D+00 -0.457921D+01  0.210754D+01 -0.326685D+01
               216           217           218           219           220 
      1   0.794401D+01  0.183830D+01  0.865282D+01 -0.213901D+01  0.391142D+01
      2   0.944471D+01 -0.358058D+02 -0.397841D+01 -0.905218D+01  0.496540D+00
      3   0.267022D+01  0.648472D+01 -0.380254D+01  0.443213D+01  0.587865D+00
               221           222           223           224           225 
      1  -0.260287D+01  0.239605D+00 -0.765344D+00  0.276780D+00  0.398106D+01
      2  -0.261005D+01 -0.698194D-01 -0.357619D+01 -0.919769D+00 -0.697964D+01
      3   0.202156D+01 -0.967779D+00  0.556095D+00 -0.159078D+01 -0.807121D+00
               226           227           228           229           230 
      1  -0.670649D+01 -0.500388D+01 -0.213664D+01 -0.109035D+02 -0.226696D+02
      2  -0.204283D+02  0.406018D+02  0.737115D+01  0.822253D+01 -0.192027D+02
      3   0.105413D+02 -0.104698D+02 -0.924821D+01 -0.223462D+01  0.214319D+02
               231           232           233           234           235 
      1  -0.229440D+02  0.164906D+01  0.418596D+01  0.543469D+01  0.454054D+01
      2   0.677762D+00 -0.421109D+01  0.136163D+02  0.587739D+01  0.222797D+02
      3  -0.416679D+02 -0.266124D+00 -0.146521D+02  0.444843D+02 -0.121089D+02
               236           237           238           239           240 
      1  -0.589846D+01  0.497708D+01 -0.318398D+01  0.464414D+01  0.233092D+01
      2  -0.739149D+01 -0.894076D+00 -0.275095D+01  0.161450D+01  0.718525D+00
      3  -0.527108D+00  0.689085D+00  0.225297D+01 -0.109270D+01 -0.793505D-01
               241           242           243           244           245 
      1   0.183220D+01  0.634766D+00  0.321628D+01  0.598841D+01  0.100950D+02
      2  -0.460888D+00 -0.473911D+01  0.446359D+01 -0.177742D+01 -0.642915D+01
      3  -0.256985D+00  0.212126D+01  0.272606D+01  0.125605D+01  0.426629D+01
               246           247           248           249           250 
      1  -0.241306D+01  0.645918D+01  0.296339D+02  0.558057D+00 -0.110314D+01
      2  -0.530150D+00 -0.466488D+01 -0.748802D+00  0.575173D+00 -0.707736D+00
      3   0.361417D+01  0.508200D+01  0.387611D+01  0.209332D+01  0.202340D+00
               251           252           253           254           255 
      1  -0.989658D+00  0.627356D+01  0.231002D+02 -0.426173D+02  0.380902D+02
      2  -0.766028D+00 -0.205689D+01  0.145612D+02  0.285958D+02  0.106292D+02
      3   0.286268D+01 -0.451418D+01 -0.140343D+02  0.912023D+02 -0.130574D+03
               256           257           258           259           260 
      1  -0.517201D+01  0.107579D+03 -0.283169D+02  0.132607D+02 -0.406418D+02
      2  -0.151480D+02  0.240640D+03 -0.538334D+00  0.483036D+01 -0.101592D+03
      3   0.846900D+01 -0.221306D+02  0.947403D+02 -0.320804D+01  0.132155D+02
               261           262           263           264           265 
      1   0.776149D+02 -0.152853D+02  0.120529D+02 -0.393908D+02  0.359211D+01
      2  -0.884175D+01 -0.138556D+02 -0.228229D+01  0.452541D+01  0.161232D+01
      3   0.519264D+01  0.380504D+01 -0.147654D+02  0.116427D+02  0.526454D-01
               266           267           268           269           270 
      1  -0.141458D+02 -0.758474D+00 -0.326009D+01  0.806673D+01 -0.157908D+02
      2  -0.122918D+02  0.302568D+01 -0.232545D+01  0.292472D+02  0.279670D+01
      3   0.401336D+00  0.157626D+02 -0.117874D+01  0.220437D+02 -0.825454D+01
               271           272           273           274           275 
      1  -0.805353D+01 -0.580067D+01  0.901718D+01 -0.325197D+02  0.193217D+03
      2  -0.250193D+01  0.127061D+03  0.955196D+01 -0.180024D+01 -0.808436D+02
      3  -0.191400D+00  0.412562D+02 -0.421303D+02 -0.243357D+02  0.254747D+03
               276           277           278           279           280 
      1  -0.392531D+03  0.345800D+01  0.988421D+01  0.431249D+02  0.631376D+01
      2   0.124533D+03 -0.620579D+01  0.234086D+03 -0.130761D+03 -0.558251D+01
      3  -0.569468D+02  0.311686D+02 -0.259348D+03  0.319591D+02 -0.697396D+01
               281           282           283           284           285 
      1  -0.722868D+01  0.122128D+02  0.144899D+01  0.420476D+01 -0.100619D+02
      2   0.146286D+03 -0.501149D+02 -0.853233D+01  0.759825D+02  0.562592D+01
      3   0.465048D+02 -0.144394D+03  0.481756D+01  0.587441D+01  0.579694D+02
               286           287           288           289           290 
      1   0.165227D+00 -0.143492D+02  0.151560D+01 -0.120581D+02  0.144015D+02
      2   0.229199D+01 -0.226010D+02  0.384496D+01  0.103228D+02 -0.203899D+03
      3   0.624372D+01 -0.187582D+01  0.106891D+02  0.510775D+01 -0.610311D+02
               291           292           293           294           295 
      1  -0.296084D+02 -0.410660D+00 -0.602450D+02 -0.687620D+02 -0.126713D+02
      2   0.970001D+02  0.785929D+00 -0.320503D+02 -0.401079D+02  0.131304D+02
      3   0.131387D+03  0.140320D+02 -0.109377D+03  0.643341D+01 -0.117771D+02
               296           297           298           299           300 
      1  -0.236729D+01 -0.173035D+03 -0.242131D+01 -0.313373D+01  0.110154D+02
      2  -0.237668D+03  0.800941D+02  0.356811D+01  0.106158D+02  0.122798D+02
      3   0.163762D+03 -0.312926D+02 -0.405559D+01  0.230111D+02 -0.337512D+02
               301           302           303           304           305 
      1  -0.726774D+01  0.545688D+02 -0.849575D+02  0.131981D+02 -0.909143D+02
      2   0.926628D+01 -0.212795D+02  0.423590D+02 -0.341216D+01  0.969321D+02
      3   0.397067D+01  0.852923D+02  0.117401D+02  0.251286D+02 -0.194493D+03
               306           307           308           309           310 
      1   0.109666D+03 -0.228597D+01 -0.220111D+01 -0.449400D+00  0.182362D+01
      2  -0.891951D+02  0.155195D+00 -0.118103D+02  0.205684D+01 -0.101573D+01
      3  -0.133073D+01  0.240335D+01 -0.243702D+02  0.301316D+02  0.685917D+01
               311           312           313           314           315 
      1  -0.240872D+02  0.376921D+01  0.763636D+00 -0.116204D+02  0.240778D+00
      2   0.118249D+02 -0.269081D+00 -0.106352D+01 -0.252195D+01 -0.130107D+01
      3  -0.175573D+01  0.748211D+01  0.176302D+01 -0.182349D+01 -0.293341D+01
               316           317           318           319           320 
      1   0.147557D+02 -0.190253D+01  0.547563D+00 -0.163243D+02  0.967694D+02
      2  -0.279085D+01 -0.247799D+02 -0.634039D+01  0.110022D+02 -0.707933D+02
      3   0.328325D+01  0.227920D+02  0.203615D+02 -0.209076D+02  0.198177D+03
               321           322           323           324           325 
      1  -0.187326D+03 -0.908942D+01  0.361881D+02 -0.747421D+02 -0.214652D+01
      2   0.935832D+02  0.158828D+01 -0.151764D+03  0.478017D+02 -0.844806D+00
      3   0.156876D+02 -0.157751D+02  0.984541D+02 -0.205203D+02 -0.104885D+01
               326           327           328           329           330 
      1  -0.554361D+00  0.231907D+01 -0.280214D+00  0.512774D+01 -0.384249D+01
      2   0.256082D+02 -0.678951D+00  0.148515D+01  0.169545D+02  0.397940D+00
      3  -0.332981D+02 -0.433346D+01  0.239447D+01  0.762546D+00  0.142108D+02
               331           332           333           334           335 
      1   0.217501D+01 -0.124823D+02  0.276509D+02  0.410015D+02  0.411422D+01
      2  -0.375474D+01 -0.734650D+01  0.311207D+01  0.146014D+02 -0.193375D+03
      3  -0.783825D+01  0.459236D+01 -0.303446D+01 -0.399261D+00  0.171904D+03
               336           337           338           339           340 
      1  -0.171820D+02  0.181601D+02 -0.158083D+02  0.189407D+03 -0.997676D+01
      2   0.403830D+02 -0.357737D+02  0.252345D+03 -0.809312D+02  0.582642D+01
      3   0.611209D+02  0.186970D+02 -0.139851D+03  0.109568D+03 -0.181397D+02
               341           342           343           344           345 
      1   0.670796D+02 -0.662504D+02 -0.295437D+01  0.156346D+01  0.329482D+01
      2  -0.625835D+02  0.108046D+03 -0.729200D+00  0.236747D+02 -0.350662D+01
      3   0.210176D+03  0.429732D+02 -0.245614D+01 -0.400065D+01 -0.418940D+02
               346           347           348           349           350 
      1   0.861222D+00  0.221920D+02  0.229751D+02  0.238219D+01  0.800484D+01
      2  -0.240476D+01 -0.892687D+00  0.101160D+01 -0.412142D+01 -0.125957D+02
      3   0.160203D-01 -0.416718D+01 -0.773692D+01 -0.146371D+01  0.197203D-01
               351 
      1   0.325249D+02
      2   0.309729D+01
      3  -0.408111D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.483639D+02 -0.467200D+01  0.000000D+00  0.180433D+01  0.570506D+01
      2  -0.336037D+02  0.199172D+01  0.000000D+00 -0.123234D+01  0.747845D+00
      3  -0.147603D+02  0.268028D+01  0.000000D+00 -0.571993D+00 -0.645291D+01
      4   0.206246D+01  0.982163D+01  0.000000D+00 -0.462052D+01  0.147352D+01
      5   0.000000D+00  0.000000D+00 -0.418445D+01  0.000000D+00  0.000000D+00
      6   0.000000D+00  0.000000D+00  0.508947D+01  0.000000D+00  0.000000D+00
                 6             7             8             9            10 
      1   0.000000D+00  0.000000D+00  0.000000D+00  0.265782D+02  0.186676D+01
      2   0.000000D+00  0.000000D+00  0.000000D+00  0.498500D+00 -0.415286D+01
      3   0.000000D+00  0.000000D+00  0.000000D+00 -0.270767D+02  0.228610D+01
      4   0.000000D+00  0.000000D+00  0.000000D+00  0.132403D+02  0.342180D+00
      5  -0.355579D+00  0.483735D+01 -0.140740D+02  0.000000D+00  0.198119D+01
      6  -0.169423D+02  0.927528D+01 -0.518902D+01  0.000000D+00 -0.654722D+01
                11            12            13            14            15 
      1  -0.453519D+01  0.634792D+01 -0.385287D+01  0.741735D+01  0.952341D+01
      2   0.989536D+01 -0.150316D+01  0.178232D+01 -0.335533D+01  0.675971D-01
      3  -0.536017D+01 -0.484476D+01  0.207056D+01 -0.406203D+01 -0.959101D+01
      4  -0.443502D+01 -0.412933D+01  0.850881D+01  0.164879D+00  0.875160D+01
      5  -0.965045D+01 -0.220210D+01  0.470176D+01 -0.873307D+01  0.161354D+01
      6   0.283803D+02 -0.503504D+01  0.390917D+01 -0.651432D+01 -0.468339D+02
                16            17            18            19            20 
      1   0.174780D-02  0.448253D+02 -0.130255D+02  0.457895D+01  0.103888D+01
      2   0.559357D+01 -0.895520D+02 -0.378515D+02 -0.667060D+01  0.543844D+01
      3  -0.559531D+01  0.447267D+02  0.508770D+02  0.209165D+01 -0.647732D+01
      4   0.202473D+01  0.485234D+01  0.174239D+01  0.243432D+01 -0.667275D+01
      5  -0.737537D+01  0.460236D+01 -0.267446D+01  0.632167D-01  0.111891D+02
      6   0.524510D-01 -0.122484D+03  0.709914D+02 -0.136071D+02 -0.188786D+02
                21            22            23            24            25 
      1  -0.468649D+01 -0.944057D+01  0.696524D+02  0.946969D+02 -0.585082D+01
      2   0.893533D+01  0.114228D+02 -0.698383D+02 -0.929853D+02  0.919787D+01
      3  -0.424884D+01 -0.198220D+01  0.185927D+00 -0.171164D+01 -0.334705D+01
      4   0.440473D-01  0.548073D+01  0.182554D+02  0.251783D+02  0.130316D+01
      5   0.134283D+02  0.161905D+02 -0.344285D+00  0.116625D+02  0.129769D+02
      6  -0.188326D+02  0.376601D+02 -0.246998D+03 -0.360527D+03  0.112300D+02
                26            27            28            29            30 
      1   0.152994D+00  0.296318D+02  0.457895D+01  0.103888D+01  0.468649D+01
      2  -0.190515D+02 -0.644061D+02 -0.667060D+01  0.543844D+01 -0.893533D+01
      3   0.188985D+02  0.347743D+02  0.209165D+01 -0.647732D+01  0.424884D+01
      4   0.160563D+01 -0.345654D+01  0.243432D+01 -0.667275D+01 -0.440473D-01
      5   0.716924D+01 -0.679474D+01 -0.632167D-01 -0.111891D+02  0.134283D+02
      6  -0.399097D+02 -0.989088D+02  0.136071D+02  0.188786D+02 -0.188326D+02
                31            32            33            34            35 
      1  -0.944057D+01  0.696524D+02 -0.946969D+02  0.585082D+01 -0.152994D+00
      2   0.114228D+02 -0.698383D+02  0.929853D+02 -0.919787D+01  0.190515D+02
      3  -0.198220D+01  0.185927D+00  0.171164D+01  0.334705D+01 -0.188985D+02
      4   0.548073D+01  0.182554D+02 -0.251783D+02 -0.130316D+01 -0.160563D+01
      5  -0.161905D+02  0.344285D+00  0.116625D+02  0.129769D+02  0.716924D+01
      6  -0.376601D+02  0.246998D+03 -0.360527D+03  0.112300D+02 -0.399097D+02
                36            37            38            39            40 
      1   0.296318D+02  0.186676D+01 -0.453519D+01 -0.634792D+01 -0.385287D+01
      2  -0.644061D+02 -0.415286D+01  0.989536D+01  0.150316D+01  0.178232D+01
      3   0.347743D+02  0.228610D+01 -0.536017D+01  0.484476D+01  0.207056D+01
      4  -0.345654D+01  0.342180D+00 -0.443502D+01  0.412933D+01  0.850881D+01
      5   0.679474D+01 -0.198119D+01  0.965045D+01 -0.220210D+01 -0.470176D+01
      6   0.989088D+02  0.654722D+01 -0.283803D+02 -0.503504D+01 -0.390917D+01
                41            42            43            44            45 
      1   0.741735D+01 -0.952341D+01 -0.174777D-02 -0.448253D+02 -0.130255D+02
      2  -0.335533D+01 -0.675972D-01 -0.559357D+01  0.895520D+02 -0.378515D+02
      3  -0.406203D+01  0.959101D+01  0.559531D+01 -0.447267D+02  0.508770D+02
      4   0.164879D+00 -0.875160D+01 -0.202473D+01 -0.485234D+01  0.174239D+01
      5   0.873307D+01  0.161354D+01 -0.737537D+01  0.460236D+01  0.267446D+01
      6   0.651432D+01 -0.468339D+02  0.524510D-01 -0.122484D+03 -0.709914D+02
                46            47            48            49            50 
      1   0.583538D+01  0.580994D+01 -0.838464D+01  0.278108D+01 -0.334547D+02
      2  -0.264530D+02 -0.135293D+02 -0.560101D+01 -0.129819D+02  0.110261D+03
      3   0.206176D+02  0.771938D+01  0.139856D+02  0.102009D+02 -0.768060D+02
      4  -0.114369D+01  0.535909D+01  0.281591D+02 -0.933338D+01 -0.511033D+01
      5  -0.659353D+01  0.139176D+02  0.600496D+02 -0.139484D+02 -0.529984D+01
      6   0.269530D+02 -0.152110D+02  0.111880D+02  0.430794D+01  0.735205D+02
                51            52            53            54            55 
      1   0.126300D+02  0.878481D+00 -0.414486D+02  0.504694D+00  0.102988D+01
      2   0.103731D+03 -0.479679D+01  0.683956D+02  0.522859D+01 -0.108979D+01
      3  -0.116361D+03  0.391831D+01 -0.269470D+02 -0.573329D+01  0.599134D-01
      4   0.448749D+01  0.150142D+01 -0.282171D+01  0.331564D+01  0.429004D+00
      5   0.926238D+01  0.125471D+02 -0.810750D+01  0.322020D+01  0.680673D+00
      6  -0.137035D+03 -0.318246D+00  0.990344D+02 -0.308688D+02 -0.493039D+01
                56            57            58            59            60 
      1  -0.377199D-02  0.181352D+01  0.897051D-02 -0.206801D+01  0.449787D+01
      2  -0.538097D-01  0.206224D+01 -0.136140D+01 -0.100214D+02  0.199570D+02
      3   0.575817D-01 -0.387576D+01  0.135243D+01  0.120894D+02 -0.244549D+02
      4  -0.252510D+00 -0.341015D+01  0.590473D+00  0.573171D+00 -0.104013D+01
      5  -0.286879D+01 -0.486774D+01 -0.369167D+01 -0.844880D+00  0.162152D+01
      6   0.184262D+00 -0.765251D+00 -0.806332D+00 -0.223430D+01  0.411796D+01
                61            62            63            64            65 
      1   0.393680D+00  0.538104D+00 -0.180773D+02 -0.522962D+01 -0.463983D+01
      2   0.269487D+01  0.929023D+01 -0.416203D+02 -0.632130D+01 -0.911265D+00
      3  -0.308855D+01 -0.982833D+01  0.596976D+02  0.115509D+02  0.555110D+01
      4   0.780137D+00 -0.417668D+00  0.349126D+00 -0.794450D+01  0.322246D+02
      5   0.708457D+01  0.285536D+00 -0.464084D+01 -0.870174D+01  0.303627D+02
      6  -0.839317D+00  0.777939D+01  0.671579D+01  0.505132D+02  0.347832D+01
                66            67            68            69            70 
      1  -0.772785D+01 -0.564839D+00  0.191543D+02 -0.297468D+02 -0.389758D+01
      2   0.450202D+01  0.811527D+01 -0.925931D+02 -0.599966D+02 -0.537147D+01
      3   0.322584D+01 -0.755043D+01  0.734387D+02  0.897434D+02  0.926905D+01
      4   0.398876D+02  0.635558D+01  0.283755D+01 -0.336054D+01  0.247138D+02
      5   0.487012D+02  0.567881D+01  0.336438D+01 -0.591698D+01  0.234359D+02
      6   0.226761D+01 -0.632838D+01 -0.213872D+02  0.171177D+03  0.547483D+01
                71            72            73            74            75 
      1  -0.322651D+02  0.556772D+01 -0.179920D+00  0.341301D+01  0.516319D+01
      2   0.114631D+03  0.355222D+02  0.417095D+00  0.127130D+00 -0.391167D+00
      3  -0.823657D+02 -0.410899D+02 -0.237175D+00 -0.354014D+01 -0.477202D+01
      4  -0.289158D+01  0.519269D+01 -0.309514D+00  0.626991D+00 -0.186947D+01
      5  -0.234968D+00  0.686962D+01 -0.423134D+00 -0.517715D+00 -0.139458D+01
      6   0.643089D+02 -0.554106D+02 -0.177817D+01 -0.676137D+01 -0.902821D+01
                76            77            78            79            80 
      1   0.233996D+01 -0.320949D+02 -0.308127D+02  0.366006D+01 -0.386891D+02
      2  -0.137651D+01  0.208385D+02  0.158322D+02  0.101292D+01  0.437938D+01
      3  -0.963448D+00  0.112565D+02  0.149805D+02 -0.467298D+01  0.343097D+02
      4   0.567065D+01 -0.492180D+01 -0.450036D+01  0.680117D+01 -0.502206D+01
      5   0.448355D+01 -0.490607D+01 -0.478878D+01  0.941735D+01 -0.672239D+01
      6  -0.573977D+01  0.605763D+02  0.582519D+02 -0.894331D+01  0.752415D+02
                81            82            83            84            85 
      1  -0.571099D+02 -0.413803D+01 -0.738480D+01  0.298856D+01  0.195217D+01
      2  -0.113558D+02  0.390595D+02  0.887883D+01  0.998348D+00 -0.122701D+01
      3   0.684657D+02 -0.349215D+02 -0.149403D+01 -0.398690D+01 -0.725158D+00
      4  -0.701071D+01 -0.696168D+01  0.767718D+02  0.238623D+02  0.241903D+02
      5  -0.109155D+02 -0.101484D+01  0.284649D+02  0.680069D+01  0.834259D+01
      6   0.107873D+03  0.311487D+02 -0.275753D+00 -0.130804D+02 -0.102835D+02
                86            87            88            89            90 
      1  -0.313538D+02 -0.481534D+02  0.570808D+01 -0.115123D+01 -0.397479D+02
      2   0.434205D+02  0.433869D+02  0.250302D+01 -0.577327D+02  0.134434D+02
      3  -0.120667D+02  0.476653D+01 -0.821110D+01  0.588839D+02  0.263045D+02
      4  -0.328631D+01 -0.651934D+01 -0.148675D+02  0.127976D+01 -0.783529D+01
      5  -0.324417D+01 -0.609970D+01 -0.187569D+02 -0.464510D+00 -0.822176D+01
      6   0.111903D+03  0.139469D+03 -0.123401D+02  0.393946D+02  0.170537D+03
                91            92            93            94            95 
      1   0.596340D+00  0.300731D+01  0.474448D+00  0.155719D+01 -0.572016D+02
      2  -0.102892D+01 -0.563092D+01 -0.100248D+01 -0.593589D+01  0.147654D+03
      3   0.432579D+00  0.262360D+01  0.528030D+00  0.437870D+01 -0.904519D+02
      4   0.247968D+00 -0.422106D+01 -0.419624D+01  0.110595D+02 -0.878199D+01
      5   0.227920D+00 -0.245005D+01 -0.523885D+00  0.227936D+01 -0.740234D+00
      6  -0.385977D+01 -0.409914D+01 -0.104016D+01 -0.114022D+01  0.351972D+02
                96            97            98            99           100 
      1  -0.215736D+01  0.238293D-01  0.789422D+01 -0.496380D+01  0.140820D+02
      2   0.592059D+01  0.716468D+00 -0.329492D+02  0.775228D+01  0.142926D+01
      3  -0.376323D+01 -0.740297D+00  0.250549D+02 -0.278847D+01 -0.155113D+02
      4  -0.680938D-01 -0.253013D+01  0.347257D+00 -0.109514D+01  0.178447D+01
      5  -0.973000D-01  0.833564D+00 -0.122727D+01 -0.363527D+00 -0.148131D+00
      6   0.287515D+01 -0.114255D+01  0.112993D+02  0.568676D+01 -0.112511D+02
               101           102           103           104           105 
      1  -0.435948D+01 -0.100490D+02 -0.183287D+01  0.350418D+02  0.341233D+02
      2   0.489889D+01  0.869892D+01  0.591266D+01 -0.528719D+02 -0.700418D+02
      3  -0.539414D+00  0.135004D+01 -0.407979D+01  0.178302D+02  0.359185D+02
      4   0.721870D+01 -0.101949D+02 -0.929968D+01  0.937881D+01  0.489600D+01
      5   0.428387D+01  0.312972D+01 -0.103219D+01  0.496749D+01  0.404154D+01
      6   0.152253D+01  0.241247D+02  0.979345D+01 -0.116566D+03 -0.926301D+02
               106           107           108           109           110 
      1  -0.517597D+01  0.313569D+02  0.326204D+02  0.133840D+02  0.651827D+00
      2   0.576729D+01 -0.408974D+02 -0.458449D+02  0.573015D+01 -0.209238D+01
      3  -0.591323D+00  0.954051D+01  0.132245D+02 -0.191141D+02  0.144055D+01
      4   0.697324D+01  0.808852D+01  0.632705D+01  0.325282D+01  0.128522D+02
      5   0.180319D+02  0.386732D+01  0.699891D+01  0.251586D+01 -0.874912D+01
      6   0.133942D+02 -0.114583D+03 -0.177428D+03 -0.176839D+02  0.603073D+01
               111           112           113           114           115 
      1  -0.268825D+01  0.796166D+01 -0.564246D+02 -0.939708D+02  0.155113D+01
      2   0.115233D+01 -0.884407D+01  0.571412D+02  0.103440D+03 -0.141161D+01
      3   0.153592D+01  0.882413D+00 -0.716521D+00 -0.946954D+01 -0.139518D+00
      4  -0.235796D+02 -0.410540D+01 -0.168217D+02 -0.157052D+02 -0.182475D+02
      5  -0.164325D+01 -0.118501D+02 -0.103188D+02 -0.150347D+02 -0.163457D+02
      6   0.763132D+01 -0.305414D+02  0.260746D+03  0.335168D+03 -0.398032D+01
               116           117           118           119           120 
      1  -0.181772D+02  0.630047D+00 -0.985293D+00  0.708426D+00  0.496965D+01
      2   0.167039D+02  0.251117D+02  0.232065D+01  0.238055D+01 -0.331361D+01
      3   0.147334D+01 -0.257418D+02 -0.133535D+01 -0.308898D+01 -0.165604D+01
      4  -0.194362D+01 -0.549143D+00  0.799918D+00  0.581060D+01 -0.257804D+01
      5  -0.163347D+01 -0.120144D+01 -0.346771D+00 -0.332600D+01  0.201339D+01
      6   0.420989D+02  0.748914D+02 -0.169156D+01  0.472973D+01 -0.571899D+01
               121           122           123           124           125 
      1  -0.340676D+00 -0.127321D+02  0.108008D+02  0.374585D+00  0.511781D+01
      2   0.149271D+01  0.401134D+02 -0.276704D+02 -0.944100D+00 -0.152422D+02
      3  -0.115203D+01 -0.273812D+02  0.168696D+02  0.569515D+00  0.101243D+02
      4   0.773393D+01  0.316312D+01 -0.464002D+00 -0.367727D+01 -0.253739D+01
      5  -0.274489D+01 -0.506534D+00 -0.184153D+00  0.214512D+01 -0.499950D+00
      6  -0.313162D+00 -0.358709D+02  0.281595D+02 -0.646151D+00  0.340382D+02
               126           127           128           129           130 
      1  -0.137394D+02 -0.191280D+02  0.145136D+02  0.412643D+02  0.582497D+01
      2   0.152020D+02  0.180938D+02 -0.251064D+02 -0.422524D+02 -0.480502D+01
      3  -0.146267D+01  0.103412D+01  0.105928D+02  0.988174D+00 -0.101995D+01
      4   0.115117D+01 -0.969130D+01  0.616767D+01  0.621675D+01  0.214533D+01
      5  -0.858933D+00  0.323293D+02 -0.169894D+02 -0.162385D+02 -0.109518D+02
      6  -0.110681D+02  0.126827D+02 -0.190060D+02 -0.338682D+02 -0.108703D+02
               131           132           133           134           135 
      1   0.186735D+01 -0.225326D+02  0.909607D+01 -0.151777D+02 -0.174127D+02
      2   0.705956D+01  0.135845D+02 -0.823269D+01  0.969063D+01  0.509664D+02
      3  -0.892691D+01  0.894814D+01 -0.863380D+00  0.548704D+01 -0.335537D+02
      4   0.198900D-01 -0.572348D+01 -0.574604D+00 -0.425500D+01 -0.548014D+01
      5  -0.289219D+01  0.614596D+01 -0.110209D+02  0.610806D+01  0.305367D+01
      6   0.133720D+02  0.256379D+02 -0.158681D+02  0.324020D+02  0.105530D+03
               136           137           138           139           140 
      1   0.385961D+02 -0.117513D+02 -0.228628D+02 -0.351067D+01  0.441997D+01
      2  -0.259749D+02  0.155557D+02  0.363563D+02  0.290705D+01 -0.322680D+01
      3  -0.126212D+02 -0.380442D+01 -0.134935D+02  0.603619D+00 -0.119316D+01
      4   0.927155D+01  0.302837D+00 -0.723238D+01  0.504452D+01 -0.116860D+00
      5  -0.310185D+02  0.881839D+01  0.239727D+02  0.367616D+01 -0.375575D+01
      6  -0.137439D+02  0.208261D+00  0.396674D+02 -0.217063D+01 -0.226140D+01
               141           142           143           144           145 
      1   0.366568D+01  0.848640D+00 -0.127467D+01  0.401609D+01 -0.781707D+01
      2  -0.112517D+01  0.474985D+01  0.128841D+01 -0.120270D+02 -0.533631D+01
      3  -0.254050D+01 -0.559849D+01 -0.137358D-01  0.801095D+01  0.131534D+02
      4  -0.190151D+01 -0.514924D-01  0.754037D+00  0.251851D+01  0.180055D+02
      5  -0.217700D+01  0.796745D+01 -0.128299D+01 -0.682333D+01 -0.400077D+02
      6   0.859457D+01  0.368511D+01 -0.501677D+01 -0.229556D+02  0.137107D+02
               146           147           148           149           150 
      1   0.428398D+01 -0.133654D+02  0.454757D+01  0.500358D+01  0.101000D+02
      2  -0.717568D+01 -0.330725D+01 -0.969612D+01 -0.180706D+02  0.318987D+02
      3   0.289171D+01  0.166726D+02  0.514855D+01  0.130670D+02 -0.419987D+02
      4  -0.839207D+01  0.282416D+01 -0.566353D+01 -0.122649D+02  0.752297D+00
      5   0.126023D+02 -0.130645D+01  0.105571D+02  0.138101D+02 -0.135834D+01
      6   0.132889D+02 -0.706770D-01  0.999355D+01  0.396690D+02  0.292620D+01
               151           152           153           154           155 
      1  -0.261316D+01  0.919684D+01 -0.232691D+01  0.123344D+01 -0.294919D+01
      2  -0.425770D+01  0.143997D+02 -0.445725D+01  0.498430D+01  0.104496D+02
      3   0.687086D+01 -0.235965D+02  0.678417D+01 -0.621774D+01 -0.750045D+01
      4  -0.404957D+00  0.756643D+00 -0.530011D+01  0.557738D+01  0.112409D+02
      5   0.280506D+01 -0.200986D+01  0.118237D+02 -0.399288D+01 -0.113307D+02
      6  -0.272286D+01  0.284941D+01 -0.432382D+02 -0.117641D+02 -0.180984D+02
               156           157           158           159           160 
      1   0.588248D+01 -0.292467D+01 -0.157867D+02  0.918204D+01  0.226466D+01
      2   0.397490D+01  0.792993D+01  0.369658D+02 -0.415986D+01  0.230538D+01
      3  -0.985738D+01 -0.500526D+01 -0.211791D+02 -0.502219D+01 -0.457003D+01
      4  -0.384724D+01  0.909264D+01  0.117073D+02 -0.311062D+01 -0.710462D+00
      5   0.519397D+01 -0.889328D+01 -0.113267D+02  0.363296D+01  0.201169D+01
      6   0.880360D+01 -0.109806D+02 -0.535854D+02  0.199554D+02  0.314351D+01
               161           162           163           164           165 
      1   0.432583D+01 -0.517143D+01  0.207721D+02 -0.305968D+01 -0.361678D+01
      2   0.623645D+00  0.216925D+01 -0.537254D+01 -0.280121D+01 -0.108024D+02
      3  -0.494948D+01  0.300218D+01 -0.153996D+02  0.586089D+01  0.144192D+02
      4  -0.838868D+00  0.389717D+01 -0.241421D+02  0.106934D+02 -0.572593D+01
      5   0.172658D+01 -0.597300D+01  0.432244D+02 -0.122033D+02  0.136161D+02
      6   0.114762D+02 -0.611522D+01 -0.162321D+02  0.117785D+02 -0.120445D+02
               166           167           168           169           170 
      1  -0.125161D+01  0.142507D+01 -0.480246D+00 -0.341940D+01 -0.848382D+00
      2  -0.185680D+01  0.408271D+01 -0.510512D+01 -0.350582D+01  0.445832D+00
      3   0.310840D+01 -0.550778D+01  0.558536D+01  0.692523D+01  0.402550D+00
      4   0.716563D+01 -0.417399D+01  0.226198D+01  0.374915D+00 -0.118877D+00
      5  -0.565713D+01  0.636347D+01 -0.296188D+01  0.467492D+01 -0.858426D+00
      6   0.669971D+01 -0.841336D+01  0.263487D+01 -0.299131D+01  0.106211D+01
               171           172           173           174           175 
      1   0.148531D+01 -0.797586D+01 -0.616768D+01  0.232348D+02 -0.302744D+01
      2  -0.139180D+01  0.157563D+02 -0.132663D+01  0.162807D+02 -0.390155D+00
      3  -0.935056D-01 -0.778043D+01  0.749431D+01 -0.395155D+02  0.341760D+01
      4  -0.342926D+01 -0.855856D+01  0.468235D+00  0.344859D+01  0.103193D+00
      5   0.682794D+01  0.622669D+02  0.425501D+01 -0.166728D+02 -0.240750D+01
      6   0.455786D+01  0.530587D+01 -0.174200D+02  0.147663D+02 -0.155366D+02
               176           177           178           179           180 
      1   0.510726D+01 -0.315615D+02  0.102883D+02 -0.232902D+02  0.224163D+02
      2   0.430613D+01 -0.377127D+02  0.100913D+02 -0.279438D+02  0.929609D+01
      3  -0.941338D+01  0.692742D+02 -0.203796D+02  0.512341D+02 -0.317124D+02
      4   0.355628D+01 -0.294663D+01  0.974814D+00 -0.101533D+01  0.474403D+01
      5  -0.162083D+02  0.562099D+01 -0.675835D+01  0.377411D+01 -0.240720D+02
      6  -0.143497D+02 -0.198320D+02  0.704501D+01 -0.148171D+02  0.571712D+02
               181           182           183           184           185 
      1   0.190521D+02  0.156758D+01  0.218306D+01 -0.267963D+00  0.947437D+00
      2  -0.262291D+02  0.614348D+00  0.209799D+02  0.154109D+01 -0.218347D+01
      3   0.717703D+01 -0.218193D+01 -0.231630D+02 -0.127312D+01  0.123604D+01
      4   0.119594D+02  0.526371D+01 -0.539059D+01  0.568634D+01  0.147846D+01
      5  -0.732652D+02 -0.813727D+01  0.344982D+02  0.167175D+01 -0.695489D+01
      6  -0.932002D+01 -0.122208D+02  0.524929D+01 -0.722093D+01  0.113553D+01
               186           187           188           189           190 
      1   0.376941D+01  0.331625D+01  0.365543D+01 -0.278208D+01 -0.479825D+01
      2   0.234976D+01  0.762602D+01  0.383445D+01 -0.865416D+01 -0.983843D+01
      3  -0.611917D+01 -0.109423D+02 -0.748987D+01  0.114362D+02  0.146367D+02
      4  -0.166313D+01 -0.415893D+00 -0.409991D+00  0.123387D+01 -0.179336D+01
      5  -0.132273D+00  0.111569D+02  0.509363D+00 -0.137768D+02  0.429168D+01
      6   0.796196D+01  0.168473D+01  0.441708D+01 -0.815484D+01 -0.982114D+01
               191           192           193           194           195 
      1   0.498036D+01 -0.159755D+02  0.274444D+01 -0.178502D+02  0.285707D+02
      2   0.299888D+01 -0.185200D+02  0.775298D+00 -0.789952D+01  0.222300D+02
      3  -0.797924D+01  0.344955D+02 -0.351974D+01  0.257497D+02 -0.508007D+02
      4   0.317852D+01 -0.526106D+01  0.310241D+01 -0.180277D+01  0.150286D+01
      5  -0.831366D+01  0.225760D+02 -0.663344D+01  0.711965D+01 -0.467251D+01
      6   0.128836D+02 -0.167591D+02  0.748939D+01 -0.307909D+02  0.454392D+02
               196           197           198           199           200 
      1  -0.674491D+01  0.203647D+02 -0.604969D+02 -0.797586D+01 -0.616768D+01
      2  -0.656701D+01  0.169594D+02 -0.620246D+02  0.157563D+02 -0.132663D+01
      3   0.133119D+02 -0.373241D+02  0.122521D+03 -0.778043D+01  0.749431D+01
      4  -0.286494D+01  0.100580D+01 -0.293549D+01 -0.855856D+01  0.468235D+00
      5   0.139680D+02 -0.337319D+01  0.151880D+02 -0.622669D+02 -0.425501D+01
      6  -0.596424D+01  0.331198D+02 -0.627195D+02 -0.530587D+01  0.174200D+02
               201           202           203           204           205 
      1  -0.232348D+02 -0.302744D+01  0.510726D+01  0.315615D+02 -0.102883D+02
      2  -0.162807D+02 -0.390155D+00  0.430613D+01  0.377127D+02 -0.100913D+02
      3   0.395155D+02  0.341760D+01 -0.941338D+01 -0.692742D+02  0.203796D+02
      4  -0.344859D+01  0.103193D+00  0.355628D+01  0.294663D+01 -0.974814D+00
      5  -0.166728D+02  0.240750D+01  0.162083D+02  0.562099D+01 -0.675835D+01
      6   0.147663D+02  0.155366D+02  0.143497D+02 -0.198320D+02  0.704501D+01
               206           207           208           209           210 
      1   0.232902D+02  0.224163D+02 -0.479825D+01  0.498036D+01  0.159755D+02
      2   0.279438D+02  0.929609D+01 -0.983843D+01  0.299888D+01  0.185200D+02
      3  -0.512341D+02 -0.317124D+02  0.146367D+02 -0.797924D+01 -0.344955D+02
      4   0.101533D+01  0.474403D+01 -0.179336D+01  0.317852D+01  0.526106D+01
      5   0.377411D+01  0.240720D+02 -0.429168D+01  0.831366D+01  0.225760D+02
      6  -0.148171D+02 -0.571712D+02  0.982114D+01 -0.128836D+02 -0.167591D+02
               211           212           213           214           215 
      1   0.274444D+01 -0.178502D+02 -0.285707D+02  0.674491D+01 -0.203647D+02
      2   0.775298D+00 -0.789952D+01 -0.222300D+02  0.656701D+01 -0.169594D+02
      3  -0.351974D+01  0.257497D+02  0.508007D+02 -0.133119D+02  0.373241D+02
      4   0.310241D+01 -0.180277D+01 -0.150286D+01  0.286494D+01 -0.100580D+01
      5   0.663344D+01 -0.711965D+01 -0.467251D+01  0.139680D+02 -0.337319D+01
      6  -0.748939D+01  0.307909D+02  0.454392D+02 -0.596424D+01  0.331198D+02
               216           217           218           219           220 
      1  -0.604969D+02  0.190521D+02  0.156758D+01 -0.218306D+01 -0.267963D+00
      2  -0.620246D+02 -0.262291D+02  0.614348D+00 -0.209799D+02  0.154109D+01
      3   0.122521D+03  0.717703D+01 -0.218193D+01  0.231630D+02 -0.127312D+01
      4  -0.293549D+01  0.119594D+02  0.526371D+01  0.539059D+01  0.568634D+01
      5  -0.151880D+02  0.732652D+02  0.813727D+01  0.344982D+02 -0.167175D+01
      6   0.627195D+02  0.932002D+01  0.122208D+02  0.524929D+01  0.722093D+01
               221           222           223           224           225 
      1   0.947437D+00 -0.376941D+01 -0.331625D+01 -0.365543D+01 -0.278208D+01
      2  -0.218347D+01 -0.234976D+01 -0.762602D+01 -0.383445D+01 -0.865416D+01
      3   0.123604D+01  0.611917D+01  0.109423D+02  0.748987D+01  0.114362D+02
      4   0.147846D+01  0.166313D+01  0.415893D+00  0.409991D+00  0.123387D+01
      5   0.695489D+01 -0.132273D+00  0.111569D+02  0.509363D+00  0.137768D+02
      6  -0.113553D+01  0.796196D+01  0.168473D+01  0.441708D+01  0.815484D+01
               226           227           228           229           230 
      1  -0.781707D+01  0.428398D+01  0.133654D+02  0.454757D+01  0.500358D+01
      2  -0.533631D+01 -0.717568D+01  0.330725D+01 -0.969612D+01 -0.180706D+02
      3   0.131534D+02  0.289171D+01 -0.166726D+02  0.514855D+01  0.130670D+02
      4   0.180055D+02 -0.839207D+01 -0.282416D+01 -0.566353D+01 -0.122649D+02
      5   0.400077D+02 -0.126023D+02 -0.130645D+01 -0.105571D+02 -0.138101D+02
      6  -0.137107D+02 -0.132889D+02 -0.706770D-01 -0.999355D+01 -0.396690D+02
               231           232           233           234           235 
      1  -0.101000D+02  0.261316D+01 -0.919684D+01 -0.232691D+01  0.207721D+02
      2  -0.318987D+02  0.425770D+01 -0.143997D+02 -0.445725D+01 -0.537254D+01
      3   0.419987D+02 -0.687086D+01  0.235965D+02  0.678417D+01 -0.153996D+02
      4  -0.752297D+00  0.404957D+00 -0.756643D+00 -0.530011D+01 -0.241421D+02
      5  -0.135834D+01  0.280506D+01 -0.200986D+01 -0.118237D+02 -0.432244D+02
      6   0.292620D+01 -0.272286D+01  0.284941D+01  0.432382D+02  0.162321D+02
               236           237           238           239           240 
      1  -0.305968D+01  0.361678D+01 -0.125161D+01  0.142507D+01  0.480246D+00
      2  -0.280121D+01  0.108024D+02 -0.185680D+01  0.408271D+01  0.510512D+01
      3   0.586089D+01 -0.144192D+02  0.310840D+01 -0.550778D+01 -0.558536D+01
      4   0.106934D+02  0.572593D+01  0.716563D+01 -0.417399D+01 -0.226198D+01
      5   0.122033D+02  0.136161D+02  0.565713D+01 -0.636347D+01 -0.296188D+01
      6  -0.117785D+02 -0.120445D+02 -0.669971D+01  0.841336D+01  0.263487D+01
               241           242           243           244           245 
      1   0.341940D+01  0.848382D+00  0.148531D+01  0.123344D+01 -0.294919D+01
      2   0.350582D+01 -0.445832D+00 -0.139180D+01  0.498430D+01  0.104496D+02
      3  -0.692523D+01 -0.402550D+00 -0.935057D-01 -0.621774D+01 -0.750045D+01
      4  -0.374915D+00  0.118877D+00 -0.342926D+01  0.557738D+01  0.112409D+02
      5   0.467492D+01 -0.858426D+00 -0.682794D+01  0.399288D+01  0.113307D+02
      6  -0.299131D+01  0.106211D+01 -0.455786D+01  0.117641D+02  0.180984D+02
               246           247           248           249           250 
      1  -0.588248D+01 -0.292467D+01 -0.157867D+02 -0.918204D+01 -0.226466D+01
      2  -0.397490D+01  0.792993D+01  0.369658D+02  0.415986D+01 -0.230538D+01
      3   0.985738D+01 -0.500526D+01 -0.211791D+02  0.502219D+01  0.457003D+01
      4   0.384724D+01  0.909264D+01  0.117073D+02  0.311062D+01  0.710462D+00
      5   0.519397D+01  0.889328D+01  0.113267D+02  0.363296D+01  0.201169D+01
      6   0.880360D+01  0.109806D+02  0.535854D+02  0.199554D+02  0.314351D+01
               251           252           253           254           255 
      1  -0.432583D+01 -0.517143D+01 -0.191280D+02  0.145136D+02 -0.412643D+02
      2  -0.623645D+00  0.216925D+01  0.180938D+02 -0.251064D+02  0.422524D+02
      3   0.494948D+01  0.300218D+01  0.103412D+01  0.105928D+02 -0.988174D+00
      4   0.838868D+00  0.389717D+01 -0.969130D+01  0.616767D+01 -0.621675D+01
      5   0.172658D+01  0.597300D+01 -0.323293D+02  0.169894D+02 -0.162385D+02
      6   0.114762D+02  0.611522D+01 -0.126827D+02  0.190060D+02 -0.338682D+02
               256           257           258           259           260 
      1   0.582497D+01  0.186735D+01  0.225326D+02 -0.909607D+01  0.151777D+02
      2  -0.480502D+01  0.705956D+01 -0.135845D+02  0.823269D+01 -0.969063D+01
      3  -0.101995D+01 -0.892691D+01 -0.894814D+01  0.863380D+00 -0.548704D+01
      4   0.214533D+01  0.198901D-01  0.572348D+01  0.574604D+00  0.425500D+01
      5   0.109518D+02  0.289219D+01  0.614596D+01 -0.110209D+02  0.610806D+01
      6   0.108703D+02 -0.133720D+02  0.256379D+02 -0.158681D+02  0.324020D+02
               261           262           263           264           265 
      1  -0.174127D+02  0.385961D+02 -0.117513D+02  0.228628D+02 -0.351067D+01
      2   0.509664D+02 -0.259749D+02  0.155557D+02 -0.363563D+02  0.290705D+01
      3  -0.335537D+02 -0.126212D+02 -0.380442D+01  0.134935D+02  0.603619D+00
      4  -0.548014D+01  0.927155D+01  0.302837D+00  0.723238D+01  0.504452D+01
      5  -0.305367D+01  0.310185D+02 -0.881839D+01  0.239727D+02 -0.367616D+01
      6  -0.105530D+03  0.137439D+02 -0.208261D+00  0.396674D+02  0.217063D+01
               266           267           268           269           270 
      1   0.441997D+01 -0.366568D+01 -0.848640D+00  0.127467D+01  0.401609D+01
      2  -0.322680D+01  0.112517D+01 -0.474985D+01 -0.128841D+01 -0.120270D+02
      3  -0.119316D+01  0.254050D+01  0.559849D+01  0.137358D-01  0.801095D+01
      4  -0.116860D+00  0.190151D+01  0.514923D-01 -0.754037D+00  0.251851D+01
      5   0.375575D+01 -0.217700D+01  0.796745D+01 -0.128299D+01  0.682333D+01
      6   0.226140D+01  0.859457D+01  0.368511D+01 -0.501677D+01  0.229556D+02
               271           272           273           274           275 
      1   0.133840D+02  0.651827D+00  0.268825D+01  0.796166D+01 -0.564246D+02
      2   0.573015D+01 -0.209238D+01 -0.115233D+01 -0.884407D+01  0.571412D+02
      3  -0.191141D+02  0.144055D+01 -0.153592D+01  0.882413D+00 -0.716521D+00
      4   0.325282D+01  0.128522D+02  0.235796D+02 -0.410540D+01 -0.168217D+02
      5  -0.251586D+01  0.874912D+01 -0.164325D+01  0.118501D+02  0.103188D+02
      6   0.176839D+02 -0.603073D+01  0.763132D+01  0.305414D+02 -0.260746D+03
               276           277           278           279           280 
      1   0.939708D+02 -0.155113D+01  0.181772D+02  0.630047D+00 -0.985293D+00
      2  -0.103440D+03  0.141161D+01 -0.167039D+02  0.251117D+02  0.232065D+01
      3   0.946954D+01  0.139518D+00 -0.147334D+01 -0.257418D+02 -0.133535D+01
      4   0.157052D+02  0.182475D+02  0.194362D+01 -0.549143D+00  0.799918D+00
      5  -0.150347D+02 -0.163457D+02 -0.163347D+01  0.120144D+01  0.346771D+00
      6   0.335168D+03 -0.398032D+01  0.420989D+02 -0.748914D+02  0.169156D+01
               281           282           283           284           285 
      1   0.708425D+00 -0.496965D+01 -0.340676D+00 -0.127321D+02 -0.108008D+02
      2   0.238055D+01  0.331361D+01  0.149271D+01  0.401134D+02  0.276704D+02
      3  -0.308898D+01  0.165604D+01 -0.115203D+01 -0.273812D+02 -0.168696D+02
      4   0.581060D+01  0.257804D+01  0.773393D+01  0.316312D+01  0.464002D+00
      5   0.332600D+01  0.201339D+01  0.274489D+01  0.506534D+00 -0.184153D+00
      6  -0.472973D+01 -0.571899D+01  0.313162D+00  0.358709D+02  0.281595D+02
               286           287           288           289           290 
      1  -0.374585D+00 -0.511781D+01 -0.137394D+02  0.140820D+02 -0.435948D+01
      2   0.944100D+00  0.152422D+02  0.152020D+02  0.142926D+01  0.489889D+01
      3  -0.569515D+00 -0.101243D+02 -0.146267D+01 -0.155113D+02 -0.539414D+00
      4   0.367727D+01  0.253739D+01  0.115117D+01  0.178447D+01  0.721870D+01
      5   0.214512D+01 -0.499950D+00  0.858933D+00  0.148131D+00 -0.428387D+01
      6  -0.646151D+00  0.340382D+02  0.110681D+02  0.112511D+02 -0.152253D+01
               291           292           293           294           295 
      1   0.100490D+02 -0.183287D+01  0.350418D+02 -0.341233D+02  0.517597D+01
      2  -0.869892D+01  0.591266D+01 -0.528719D+02  0.700418D+02 -0.576729D+01
      3  -0.135004D+01 -0.407979D+01  0.178302D+02 -0.359185D+02  0.591323D+00
      4   0.101949D+02 -0.929968D+01  0.937881D+01 -0.489600D+01 -0.697324D+01
      5   0.312972D+01  0.103219D+01 -0.496749D+01  0.404154D+01  0.180319D+02
      6   0.241247D+02 -0.979345D+01  0.116566D+03 -0.926301D+02  0.133942D+02
               296           297           298           299           300 
      1  -0.313569D+02  0.326204D+02 -0.413803D+01 -0.738480D+01 -0.298856D+01
      2   0.408974D+02 -0.458449D+02  0.390595D+02  0.887883D+01 -0.998347D+00
      3  -0.954051D+01  0.132245D+02 -0.349215D+02 -0.149403D+01  0.398690D+01
      4  -0.808852D+01  0.632705D+01 -0.696168D+01  0.767718D+02 -0.238623D+02
      5   0.386732D+01 -0.699891D+01  0.101484D+01 -0.284649D+02  0.680069D+01
      6  -0.114583D+03  0.177428D+03 -0.311487D+02  0.275753D+00 -0.130804D+02
               301           302           303           304           305 
      1   0.195217D+01 -0.313538D+02  0.481534D+02 -0.570808D+01  0.115123D+01
      2  -0.122701D+01  0.434205D+02 -0.433869D+02 -0.250302D+01  0.577327D+02
      3  -0.725158D+00 -0.120667D+02 -0.476653D+01  0.821110D+01 -0.588839D+02
      4   0.241903D+02 -0.328631D+01  0.651934D+01  0.148675D+02 -0.127976D+01
      5  -0.834259D+01  0.324417D+01 -0.609970D+01 -0.187569D+02 -0.464510D+00
      6   0.102835D+02 -0.111903D+03  0.139469D+03 -0.123401D+02  0.393946D+02
               306           307           308           309           310 
      1  -0.397479D+02  0.596340D+00  0.300731D+01 -0.474448D+00  0.155719D+01
      2   0.134434D+02 -0.102892D+01 -0.563092D+01  0.100248D+01 -0.593589D+01
      3   0.263045D+02  0.432579D+00  0.262360D+01 -0.528030D+00  0.437870D+01
      4  -0.783529D+01  0.247968D+00 -0.422106D+01  0.419624D+01  0.110595D+02
      5   0.822176D+01 -0.227920D+00  0.245005D+01 -0.523885D+00 -0.227936D+01
      6  -0.170537D+03  0.385977D+01  0.409914D+01 -0.104016D+01  0.114022D+01
               311           312           313           314           315 
      1  -0.572016D+02  0.215736D+01 -0.238293D-01 -0.789422D+01 -0.496380D+01
      2   0.147654D+03 -0.592059D+01 -0.716468D+00  0.329492D+02  0.775228D+01
      3  -0.904519D+02  0.376323D+01  0.740297D+00 -0.250549D+02 -0.278847D+01
      4  -0.878199D+01  0.680938D-01  0.253013D+01 -0.347257D+00 -0.109514D+01
      5   0.740234D+00 -0.973000D-01  0.833564D+00 -0.122727D+01  0.363527D+00
      6  -0.351972D+02  0.287515D+01 -0.114255D+01  0.112993D+02 -0.568676D+01
               316           317           318           319           320 
      1  -0.522962D+01 -0.463983D+01  0.772785D+01 -0.564839D+00  0.191543D+02
      2  -0.632130D+01 -0.911265D+00 -0.450202D+01  0.811527D+01 -0.925931D+02
      3   0.115509D+02  0.555110D+01 -0.322584D+01 -0.755043D+01  0.734387D+02
      4  -0.794450D+01  0.322246D+02 -0.398876D+02  0.635558D+01  0.283755D+01
      5   0.870174D+01 -0.303627D+02  0.487012D+02 -0.567881D+01 -0.336438D+01
      6  -0.505132D+02 -0.347832D+01  0.226761D+01  0.632838D+01  0.213872D+02
               321           322           323           324           325 
      1   0.297468D+02  0.389758D+01  0.322651D+02  0.556772D+01 -0.179920D+00
      2   0.599966D+02  0.537147D+01 -0.114631D+03  0.355222D+02  0.417094D+00
      3  -0.897434D+02 -0.926905D+01  0.823657D+02 -0.410899D+02 -0.237175D+00
      4   0.336054D+01 -0.247138D+02  0.289158D+01  0.519269D+01 -0.309514D+00
      5  -0.591698D+01  0.234359D+02 -0.234968D+00 -0.686962D+01  0.423134D+00
      6   0.171177D+03  0.547483D+01  0.643089D+02  0.554106D+02  0.177817D+01
               326           327           328           329           330 
      1   0.341301D+01 -0.516319D+01  0.233996D+01 -0.320949D+02  0.308127D+02
      2   0.127130D+00  0.391167D+00 -0.137651D+01  0.208385D+02 -0.158322D+02
      3  -0.354014D+01  0.477202D+01 -0.963448D+00  0.112565D+02 -0.149805D+02
      4   0.626991D+00  0.186947D+01  0.567065D+01 -0.492180D+01  0.450036D+01
      5   0.517715D+00 -0.139458D+01 -0.448355D+01  0.490607D+01 -0.478878D+01
      6   0.676137D+01 -0.902821D+01  0.573977D+01 -0.605763D+02  0.582519D+02
               331           332           333           334           335 
      1  -0.366006D+01  0.386891D+02 -0.571099D+02  0.583538D+01  0.580994D+01
      2  -0.101292D+01 -0.437938D+01 -0.113558D+02 -0.264530D+02 -0.135293D+02
      3   0.467298D+01 -0.343097D+02  0.684657D+02  0.206176D+02  0.771938D+01
      4  -0.680117D+01  0.502206D+01 -0.701071D+01 -0.114369D+01  0.535909D+01
      5   0.941735D+01 -0.672239D+01  0.109155D+02  0.659353D+01 -0.139176D+02
      6  -0.894331D+01  0.752415D+02 -0.107873D+03 -0.269530D+02  0.152110D+02
               336           337           338           339           340 
      1   0.838464D+01  0.278108D+01 -0.334547D+02 -0.126300D+02 -0.878481D+00
      2   0.560101D+01 -0.129819D+02  0.110261D+03 -0.103731D+03  0.479679D+01
      3  -0.139856D+02  0.102009D+02 -0.768060D+02  0.116361D+03 -0.391831D+01
      4  -0.281591D+02 -0.933338D+01 -0.511033D+01 -0.448749D+01 -0.150142D+01
      5   0.600496D+02  0.139484D+02  0.529984D+01  0.926238D+01  0.125471D+02
      6   0.111880D+02 -0.430794D+01 -0.735205D+02 -0.137035D+03 -0.318246D+00
               341           342           343           344           345 
      1   0.414486D+02  0.504694D+00  0.102988D+01 -0.377199D-02 -0.181352D+01
      2  -0.683956D+02  0.522859D+01 -0.108979D+01 -0.538097D-01 -0.206224D+01
      3   0.269470D+02 -0.573329D+01  0.599134D-01  0.575817D-01  0.387576D+01
      4   0.282171D+01  0.331564D+01  0.429004D+00 -0.252510D+00  0.341015D+01
      5  -0.810750D+01 -0.322020D+01 -0.680673D+00  0.286879D+01 -0.486774D+01
      6   0.990344D+02  0.308688D+02  0.493039D+01 -0.184262D+00 -0.765251D+00
               346           347           348           349           350 
      1   0.897052D-02 -0.206801D+01 -0.449787D+01 -0.393680D+00 -0.538104D+00
      2  -0.136140D+01 -0.100214D+02 -0.199570D+02 -0.269487D+01 -0.929023D+01
      3   0.135243D+01  0.120894D+02  0.244549D+02  0.308855D+01  0.982833D+01
      4   0.590473D+00  0.573171D+00  0.104013D+01 -0.780137D+00  0.417669D+00
      5   0.369167D+01  0.844880D+00  0.162152D+01  0.708457D+01  0.285536D+00
      6   0.806332D+00  0.223430D+01  0.411796D+01 -0.839317D+00  0.777939D+01
               351 
      1  -0.180773D+02
      2  -0.416203D+02
      3   0.596976D+02
      4   0.349126D+00
      5   0.464084D+01
      6  -0.671579D+01
 Leave Link  716 at Mon Sep  6 14:40:51 2021, MaxMem=  8589934592 cpu:               0.9 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) frequency  1    0.085645:
                 1             2             3 
      1   0.142436D+03 -0.108180D+02  0.000000D+00
      2  -0.108180D+02  0.318233D+03  0.000000D+00
      3   0.000000D+00  0.000000D+00  0.374077D+03
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.085645:
                 1             2             3 
      1   0.500477D+02 -0.238245D+03  0.000000D+00
      2   0.479460D+02 -0.792862D+02  0.000000D+00
      3   0.000000D+00  0.000000D+00  0.297500D+02
 Property number 4 -- D-Q polarizability frequency  1    0.085645:
                 1             2             3 
      1   0.000000D+00  0.000000D+00 -0.232168D+03
      2   0.000000D+00  0.000000D+00  0.255412D+03
      3   0.000000D+00  0.000000D+00 -0.232448D+02
      4   0.000000D+00  0.000000D+00 -0.657712D+02
      5  -0.827349D+02 -0.460337D+02  0.000000D+00
      6  -0.867663D+02  0.586433D+03  0.000000D+00
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=   117 ND12= 1 LenFil=    4215:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.000000D+00  0.000000D+00 -0.184517D+01  0.000000D+00  0.000000D+00
      2   0.000000D+00  0.000000D+00  0.318993D+01  0.000000D+00  0.000000D+00
      3  -0.184517D+01  0.318993D+01  0.000000D+00  0.347687D+00  0.141918D+01
                 6             7             8             9            10 
      1   0.347687D+00  0.279937D+00  0.163512D+01  0.000000D+00  0.323791D+00
      2   0.141918D+01  0.163512D+01  0.266583D+02  0.000000D+00 -0.988963D+00
      3   0.000000D+00  0.000000D+00  0.000000D+00 -0.921088D+01  0.411448D+00
                11            12            13            14            15 
      1  -0.988963D+00  0.411448D+00  0.335364D-01  0.473825D+00  0.106737D+01
      2   0.687642D+01  0.274214D+00  0.473825D+00  0.941983D+01 -0.100341D+01
      3   0.274214D+00 -0.452899D+01  0.106737D+01 -0.100341D+01 -0.119057D+02
                16            17            18            19            20 
      1  -0.698744D+00  0.178774D+01 -0.115977D+01  0.482113D+00 -0.390224D+01
      2   0.178774D+01 -0.259287D+02 -0.451740D+01 -0.390224D+01 -0.393503D+01
      3  -0.115977D+01 -0.451740D+01  0.189999D+02 -0.257259D+01  0.757377D+00
                21            22            23            24            25 
      1  -0.257259D+01 -0.169865D+01  0.596575D+01  0.707258D+01 -0.121661D+01
      2   0.757377D+00  0.596575D+01 -0.278773D+02 -0.477207D+02  0.141050D+01
      3   0.321073D+01  0.707258D+01 -0.477207D+02 -0.655881D+02  0.357811D+01
                26            27            28            29            30 
      1   0.141050D+01  0.357811D+01 -0.482113D+00  0.390224D+01 -0.257259D+01
      2  -0.259692D+02 -0.826134D+01  0.390224D+01  0.393503D+01  0.757377D+00
      3  -0.826134D+01 -0.274127D+02 -0.257259D+01  0.757377D+00 -0.321073D+01
                31            32            33            34            35 
      1   0.169865D+01 -0.596575D+01  0.707258D+01 -0.121661D+01  0.141050D+01
      2  -0.596575D+01  0.278773D+02 -0.477207D+02  0.141050D+01 -0.259692D+02
      3   0.707258D+01 -0.477207D+02  0.655881D+02 -0.357811D+01  0.826134D+01
                36            37            38            39            40 
      1  -0.357811D+01 -0.323791D+00  0.988963D+00  0.411448D+00 -0.335364D-01
      2   0.826134D+01  0.988963D+00 -0.687642D+01  0.274214D+00 -0.473825D+00
      3  -0.274127D+02  0.411448D+00  0.274214D+00  0.452899D+01  0.106737D+01
                41            42            43            44            45 
      1  -0.473825D+00  0.106737D+01 -0.698744D+00  0.178774D+01  0.115977D+01
      2  -0.941983D+01 -0.100341D+01  0.178774D+01 -0.259287D+02  0.451740D+01
      3  -0.100341D+01  0.119057D+02  0.115977D+01  0.451740D+01  0.189999D+02
                46            47            48            49            50 
      1  -0.113266D+01  0.134236D+01  0.747575D+01 -0.227421D+01 -0.115891D+01
      2   0.134236D+01 -0.489020D+01 -0.857005D+00 -0.115891D+01  0.231204D+02
      3   0.747575D+01 -0.857005D+00  0.341853D+01  0.231921D+01  0.141903D+01
                51            52            53            54            55 
      1   0.231921D+01  0.113596D+01 -0.118625D+01  0.968464D+00  0.157847D+00
      2   0.141903D+01 -0.118625D+01  0.261733D+02  0.195041D+01 -0.334961D+00
      3  -0.303616D+02  0.968464D+00  0.195041D+01 -0.630364D+01 -0.781623D+00
                56            57            58            59            60 
      1  -0.334961D+00 -0.781623D+00 -0.306801D+00 -0.135727D+00  0.175857D+00
      2   0.477711D-01  0.615872D-01 -0.135727D+00 -0.101794D+01  0.144084D+01
      3   0.615872D-01 -0.910025D+00  0.175857D+00  0.144084D+01 -0.235793D+01
                61            62            63            64            65 
      1   0.676272D+00  0.292694D-01 -0.454176D+00 -0.133704D+01  0.411041D+01
      2   0.292694D-01  0.165609D+01 -0.100091D+01  0.411041D+01 -0.227211D-01
      3  -0.454176D+00 -0.100091D+01  0.731438D+01  0.613475D+01  0.133074D+00
                66            67            68            69            70 
      1   0.613475D+01  0.131841D+01  0.500076D+00 -0.235300D+01  0.270006D+01
      2   0.133074D+00  0.500076D+00 -0.162279D+02  0.799980D+01 -0.495166D+00
      3   0.887333D-01 -0.235300D+01  0.799980D+01  0.348008D+02  0.152389D+01
                71            72            73            74            75 
      1  -0.495166D+00  0.152389D+01  0.156537D-01 -0.141986D+00 -0.397792D+00
      2   0.190277D+02  0.643429D+00 -0.141986D+00 -0.223217D+00 -0.574724D+00
      3   0.643429D+00 -0.128328D+02 -0.397792D+00 -0.574724D+00 -0.995358D+00
                76            77            78            79            80 
      1   0.437863D+00 -0.463594D+00 -0.449242D+00  0.776037D+00 -0.608741D+00
      2  -0.463594D+00  0.506135D+01  0.453100D+01 -0.608741D+00  0.547380D+01
      3  -0.449242D+00  0.453100D+01  0.449335D+01 -0.969924D+00  0.695200D+01
                81            82            83            84            85 
      1  -0.969924D+00 -0.104171D+01  0.822174D+01  0.255856D+01  0.287589D+01
      2   0.695200D+01  0.822174D+01  0.170769D+00 -0.946929D+00 -0.105662D+01
      3   0.113933D+02  0.255856D+01 -0.946929D+00 -0.261022D+01 -0.188803D+01
                86            87            88            89            90 
      1  -0.105662D+01 -0.188803D+01 -0.124149D+01 -0.455537D+00 -0.297587D+01
      2   0.149052D+02  0.149052D+02 -0.455537D+00 -0.435055D+01  0.170241D+02
      3   0.149052D+02  0.218822D+02 -0.297587D+01  0.170241D+02  0.316569D+02
                91            92            93            94            95 
      1   0.859730D-01 -0.648368D+00 -0.471024D+00  0.798141D+00 -0.672345D+00
      2  -0.648368D+00 -0.839430D+00 -0.182175D+00 -0.672345D+00  0.154086D+02
      3  -0.471024D+00 -0.182175D+00  0.101070D+00  0.721212D-01  0.193978D+00
                96            97            98            99           100 
      1   0.721212D-01 -0.192647D+00  0.208007D-01 -0.141837D+00  0.469083D+00
      2   0.193978D+00  0.208007D-01 -0.327061D+01  0.134625D+01  0.508096D-01
      3  -0.824024D+00 -0.141837D+00  0.134625D+01  0.762087D+00 -0.224925D+01
               101           102           103           104           105 
      1   0.508096D-01 -0.224925D+01 -0.136006D+01  0.195517D+01  0.161763D+01
      2  -0.113018D+01  0.246258D+01  0.195517D+01 -0.154539D+02 -0.209378D+02
      3   0.246258D+01  0.532203D+01  0.161763D+01 -0.209378D+02 -0.124249D+02
               106           107           108           109           110 
      1  -0.567840D+00  0.209363D+01  0.283841D+01  0.321633D+00  0.230845D+01
      2   0.209363D+01 -0.191166D+02 -0.210224D+02  0.230845D+01 -0.102350D+00
      3   0.283841D+01 -0.210224D+02 -0.308807D+02 -0.325143D+01 -0.324597D+00
               111           112           113           114           115 
      1  -0.325143D+01  0.149333D+01 -0.487431D+01 -0.595889D+01 -0.779006D+00
      2  -0.324597D+00 -0.487431D+01  0.394008D+02  0.451656D+02 -0.922753D+00
      3   0.341890D+00 -0.595889D+01  0.451656D+02  0.651195D+02 -0.908986D+00
               116           117           118           119           120 
      1  -0.922753D+00 -0.908986D+00  0.120369D+00  0.727420D+00 -0.878424D-01
      2   0.111995D+02  0.107214D+02  0.727420D+00  0.249779D+01 -0.592260D+00
      3   0.107214D+02  0.123178D+02 -0.878424D-01 -0.592260D+00 -0.252129D+01
               121           122           123           124           125 
      1   0.723841D+00  0.396763D+00 -0.668076D-01 -0.373210D+00 -0.329661D+00
      2   0.396763D+00  0.646159D+01 -0.496659D+01 -0.329661D+00 -0.179235D+01
      3  -0.668076D-01 -0.496659D+01  0.364160D+01 -0.114340D+00  0.502729D+01
               126           127           128           129           130 
      1  -0.114340D+00 -0.727719D+01  0.344006D+01  0.433789D+01  0.173176D+01
      2   0.502729D+01  0.344006D+01  0.864762D+00 -0.782780D+01 -0.618506D+00
      3  -0.166862D+01  0.433789D+01 -0.782780D+01 -0.112720D+02 -0.209455D+01
               131           132           133           134           135 
      1  -0.618506D+00 -0.209455D+01  0.131496D+01 -0.249375D+01 -0.343277D+01
      2   0.109364D+02  0.451935D+01 -0.249375D+01  0.674540D+01  0.721760D+01
      3   0.451935D+01  0.436604D+01 -0.343277D+01  0.721760D+01  0.231952D+02
               136           137           138           139           140 
      1   0.724471D+01 -0.195687D+01 -0.522305D+01 -0.788878D+00  0.107316D+01
      2  -0.195687D+01  0.128197D+01  0.487228D+01  0.107316D+01 -0.260626D+01
      3  -0.522305D+01  0.487228D+01  0.116500D+02  0.358474D+00 -0.110459D+01
               141           142           143           144           145 
      1   0.358474D+00 -0.388212D+00  0.390301D+00  0.167904D+01  0.574089D+01
      2  -0.110459D+01  0.390301D+00 -0.136836D+01 -0.888962D+00 -0.193535D+01
      3   0.747113D-01  0.167904D+01 -0.888962D+00 -0.571849D+01  0.931501D-01
               146           147           148           149           150 
      1  -0.193535D+01  0.931501D-01 -0.142439D+01 -0.224481D+01  0.104882D+00
      2  -0.274246D+01  0.141661D+01 -0.224481D+01 -0.286329D+01  0.781541D+00
      3   0.141661D+01 -0.247046D+01  0.104882D+00  0.781541D+00  0.722529D+01
               151           152           153           154           155 
      1  -0.181902D+00  0.179862D+00 -0.102683D+01  0.635285D+00  0.169518D+01
      2   0.179862D+00  0.267402D+00  0.290911D+01  0.169518D+01  0.251670D+01
      3  -0.102683D+01  0.290911D+01 -0.540944D+01 -0.532170D+00 -0.847979D+00
               156           157           158           159           160 
      1  -0.532170D+00  0.125751D+01  0.168291D+01 -0.330167D+00 -0.120489D+00
      2  -0.847979D+00  0.168291D+01  0.743148D+01 -0.224492D+01 -0.153351D+00
      3   0.220512D+01 -0.330167D+00 -0.224492D+01  0.220118D+01  0.756917D+00
               161           162           163           164           165 
      1  -0.153351D+00  0.756917D+00 -0.640317D+01  0.176930D+01 -0.141277D+01
      2  -0.500536D+00  0.126114D+01  0.176930D+01 -0.151299D+01  0.642432D+00
      3   0.126114D+01 -0.445383D+00 -0.141277D+01  0.642432D+00 -0.315728D+01
               166           167           168           169           170 
      1   0.849633D+00 -0.940744D+00  0.362807D+00  0.263130D-01 -0.373159D-01
      2  -0.940744D+00  0.133173D+01 -0.519342D+00 -0.373159D-01 -0.163584D-02
      3   0.362807D+00 -0.519342D+00 -0.833022D+00 -0.998992D+00  0.153103D+00
               171           172           173           174           175 
      1  -0.998992D+00 -0.656317D+01 -0.356943D+00  0.172453D+01  0.134301D+00
      2   0.153103D+00 -0.356943D+00  0.181095D+01 -0.830068D+00  0.164449D+01
      3   0.491825D+00  0.172453D+01 -0.830068D+00  0.428495D+01 -0.582431D+00
               176           177           178           179           180 
      1   0.164449D+01 -0.582431D+00  0.719690D+00 -0.269340D+00  0.227858D+01
      2   0.165170D+01  0.673696D+00 -0.269340D+00  0.855383D+00 -0.575527D+01
      3   0.673696D+00 -0.819319D+01  0.227858D+01 -0.575527D+01  0.268133D+01
               181           182           183           184           185 
      1   0.760028D+01  0.827623D+00 -0.297003D+01 -0.888221D-01  0.767312D+00
      2   0.827623D+00  0.138969D+01 -0.164218D+00  0.767312D+00 -0.223631D+00
      3  -0.297003D+01 -0.164218D+00  0.330388D+01 -0.206539D-01 -0.542873D+00
               186           187           188           189           190 
      1  -0.206539D-01 -0.714959D+00 -0.550907D-01  0.124274D+01 -0.238362D+00
      2  -0.542873D+00 -0.550907D-01 -0.121599D+00  0.802325D+00  0.738560D+00
      3   0.713316D+00  0.124274D+01  0.802325D+00 -0.113958D+01 -0.186392D+01
               191           192           193           194           195 
      1   0.738560D+00 -0.186392D+01  0.573963D+00 -0.689558D+00  0.419011D+00
      2  -0.122660D+01  0.932636D+00 -0.689558D+00  0.253137D+01 -0.329936D+01
      3   0.932636D+00 -0.382100D+01  0.419011D+00 -0.329936D+01  0.591892D+01
               196           197           198           199           200 
      1  -0.101415D+01  0.277296D+00 -0.130850D+01  0.656317D+01  0.356943D+00
      2   0.277296D+00 -0.230773D+01  0.394293D+01  0.356943D+00 -0.181095D+01
      3  -0.130850D+01  0.394293D+01 -0.123960D+02  0.172453D+01 -0.830068D+00
               201           202           203           204           205 
      1   0.172453D+01 -0.134301D+00 -0.164449D+01 -0.582431D+00  0.719690D+00
      2  -0.830068D+00 -0.164449D+01 -0.165170D+01  0.673696D+00 -0.269340D+00
      3  -0.428495D+01 -0.582431D+00  0.673696D+00  0.819319D+01 -0.227858D+01
               206           207           208           209           210 
      1  -0.269340D+00 -0.227858D+01  0.238362D+00 -0.738560D+00 -0.186392D+01
      2   0.855383D+00  0.575527D+01 -0.738560D+00  0.122660D+01  0.932636D+00
      3   0.575527D+01  0.268133D+01 -0.186392D+01  0.932636D+00  0.382100D+01
               211           212           213           214           215 
      1  -0.573963D+00  0.689558D+00  0.419011D+00 -0.101415D+01  0.277296D+00
      2   0.689558D+00 -0.253137D+01 -0.329936D+01  0.277296D+00 -0.230773D+01
      3   0.419011D+00 -0.329936D+01 -0.591892D+01  0.130850D+01 -0.394293D+01
               216           217           218           219           220 
      1   0.130850D+01 -0.760028D+01 -0.827623D+00 -0.297003D+01  0.888221D-01
      2  -0.394293D+01 -0.827623D+00 -0.138969D+01 -0.164218D+00 -0.767312D+00
      3  -0.123960D+02 -0.297003D+01 -0.164218D+00 -0.330388D+01 -0.206539D-01
               221           222           223           224           225 
      1  -0.767312D+00 -0.206539D-01 -0.714959D+00 -0.550907D-01 -0.124274D+01
      2   0.223631D+00 -0.542873D+00 -0.550907D-01 -0.121599D+00 -0.802325D+00
      3  -0.542873D+00 -0.713316D+00 -0.124274D+01 -0.802325D+00 -0.113958D+01
               226           227           228           229           230 
      1  -0.574089D+01  0.193535D+01  0.931501D-01  0.142439D+01  0.224481D+01
      2   0.193535D+01  0.274246D+01  0.141661D+01  0.224481D+01  0.286329D+01
      3   0.931501D-01  0.141661D+01  0.247046D+01  0.104882D+00  0.781541D+00
               231           232           233           234           235 
      1   0.104882D+00 -0.181902D+00  0.179862D+00  0.102683D+01  0.640317D+01
      2   0.781541D+00  0.179862D+00  0.267402D+00 -0.290911D+01 -0.176930D+01
      3  -0.722529D+01  0.102683D+01 -0.290911D+01 -0.540944D+01 -0.141277D+01
               236           237           238           239           240 
      1  -0.176930D+01 -0.141277D+01 -0.849633D+00  0.940744D+00  0.362807D+00
      2   0.151299D+01  0.642432D+00  0.940744D+00 -0.133173D+01 -0.519342D+00
      3   0.642432D+00  0.315728D+01  0.362807D+00 -0.519342D+00  0.833022D+00
               241           242           243           244           245 
      1   0.263130D-01 -0.373159D-01  0.998992D+00 -0.635285D+00 -0.169518D+01
      2  -0.373159D-01 -0.163584D-02 -0.153103D+00 -0.169518D+01 -0.251670D+01
      3   0.998992D+00 -0.153103D+00  0.491825D+00 -0.532170D+00 -0.847979D+00
               246           247           248           249           250 
      1  -0.532170D+00 -0.125751D+01 -0.168291D+01 -0.330167D+00 -0.120489D+00
      2  -0.847979D+00 -0.168291D+01 -0.743148D+01 -0.224492D+01 -0.153351D+00
      3  -0.220512D+01 -0.330167D+00 -0.224492D+01 -0.220118D+01 -0.756917D+00
               251           252           253           254           255 
      1  -0.153351D+00 -0.756917D+00  0.727719D+01 -0.344006D+01  0.433789D+01
      2  -0.500536D+00 -0.126114D+01 -0.344006D+01 -0.864762D+00 -0.782780D+01
      3  -0.126114D+01 -0.445383D+00  0.433789D+01 -0.782780D+01  0.112720D+02
               256           257           258           259           260 
      1  -0.173176D+01  0.618506D+00 -0.209455D+01  0.131496D+01 -0.249375D+01
      2   0.618506D+00 -0.109364D+02  0.451935D+01 -0.249375D+01  0.674540D+01
      3  -0.209455D+01  0.451935D+01 -0.436604D+01  0.343277D+01 -0.721760D+01
               261           262           263           264           265 
      1   0.343277D+01 -0.724471D+01  0.195687D+01 -0.522305D+01  0.788878D+00
      2  -0.721760D+01  0.195687D+01 -0.128197D+01  0.487228D+01 -0.107316D+01
      3   0.231952D+02 -0.522305D+01  0.487228D+01 -0.116500D+02  0.358474D+00
               266           267           268           269           270 
      1  -0.107316D+01  0.358474D+00 -0.388212D+00  0.390301D+00 -0.167904D+01
      2   0.260626D+01 -0.110459D+01  0.390301D+00 -0.136836D+01  0.888962D+00
      3  -0.110459D+01 -0.747113D-01 -0.167904D+01  0.888962D+00 -0.571849D+01
               271           272           273           274           275 
      1  -0.321633D+00 -0.230845D+01 -0.325143D+01 -0.149333D+01  0.487431D+01
      2  -0.230845D+01  0.102350D+00 -0.324597D+00  0.487431D+01 -0.394008D+02
      3  -0.325143D+01 -0.324597D+00 -0.341890D+00 -0.595889D+01  0.451656D+02
               276           277           278           279           280 
      1  -0.595889D+01 -0.779006D+00 -0.922753D+00  0.908986D+00 -0.120369D+00
      2   0.451656D+02 -0.922753D+00  0.111995D+02 -0.107214D+02 -0.727420D+00
      3  -0.651195D+02  0.908986D+00 -0.107214D+02  0.123178D+02 -0.878424D-01
               281           282           283           284           285 
      1  -0.727420D+00 -0.878424D-01 -0.723841D+00 -0.396763D+00 -0.668076D-01
      2  -0.249779D+01 -0.592260D+00 -0.396763D+00 -0.646159D+01 -0.496659D+01
      3  -0.592260D+00  0.252129D+01 -0.668076D-01 -0.496659D+01 -0.364160D+01
               286           287           288           289           290 
      1  -0.373210D+00 -0.329661D+00  0.114340D+00 -0.469083D+00 -0.508096D-01
      2  -0.329661D+00 -0.179235D+01 -0.502729D+01 -0.508096D-01  0.113018D+01
      3   0.114340D+00 -0.502729D+01 -0.166862D+01 -0.224925D+01  0.246258D+01
               291           292           293           294           295 
      1  -0.224925D+01  0.136006D+01 -0.195517D+01  0.161763D+01 -0.567840D+00
      2   0.246258D+01 -0.195517D+01  0.154539D+02 -0.209378D+02  0.209363D+01
      3  -0.532203D+01  0.161763D+01 -0.209378D+02  0.124249D+02 -0.283841D+01
               296           297           298           299           300 
      1   0.209363D+01 -0.283841D+01  0.104171D+01 -0.822174D+01  0.255856D+01
      2  -0.191166D+02  0.210224D+02 -0.822174D+01 -0.170769D+00 -0.946929D+00
      3   0.210224D+02 -0.308807D+02  0.255856D+01 -0.946929D+00  0.261022D+01
               301           302           303           304           305 
      1  -0.287589D+01  0.105662D+01 -0.188803D+01 -0.124149D+01 -0.455537D+00
      2   0.105662D+01 -0.149052D+02  0.149052D+02 -0.455537D+00 -0.435055D+01
      3  -0.188803D+01  0.149052D+02 -0.218822D+02  0.297587D+01 -0.170241D+02
               306           307           308           309           310 
      1   0.297587D+01 -0.859730D-01  0.648368D+00 -0.471024D+00 -0.798141D+00
      2  -0.170241D+02  0.648368D+00  0.839430D+00 -0.182175D+00  0.672345D+00
      3   0.316569D+02 -0.471024D+00 -0.182175D+00 -0.101070D+00  0.721212D-01
               311           312           313           314           315 
      1   0.672345D+00  0.721212D-01 -0.192647D+00  0.208007D-01  0.141837D+00
      2  -0.154086D+02  0.193978D+00  0.208007D-01 -0.327061D+01 -0.134625D+01
      3   0.193978D+00  0.824024D+00  0.141837D+00 -0.134625D+01  0.762087D+00
               316           317           318           319           320 
      1   0.133704D+01 -0.411041D+01  0.613475D+01 -0.131841D+01 -0.500076D+00
      2  -0.411041D+01  0.227211D-01  0.133074D+00 -0.500076D+00  0.162279D+02
      3   0.613475D+01  0.133074D+00 -0.887333D-01 -0.235300D+01  0.799980D+01
               321           322           323           324           325 
      1  -0.235300D+01  0.270006D+01 -0.495166D+00 -0.152389D+01 -0.156537D-01
      2   0.799980D+01 -0.495166D+00  0.190277D+02 -0.643429D+00  0.141986D+00
      3  -0.348008D+02 -0.152389D+01 -0.643429D+00 -0.128328D+02 -0.397792D+00
               326           327           328           329           330 
      1   0.141986D+00 -0.397792D+00 -0.437863D+00  0.463594D+00 -0.449242D+00
      2   0.223217D+00 -0.574724D+00  0.463594D+00 -0.506135D+01  0.453100D+01
      3  -0.574724D+00  0.995358D+00 -0.449242D+00  0.453100D+01 -0.449335D+01
               331           332           333           334           335 
      1   0.776037D+00 -0.608741D+00  0.969924D+00  0.113266D+01 -0.134236D+01
      2  -0.608741D+00  0.547380D+01 -0.695200D+01 -0.134236D+01  0.489020D+01
      3   0.969924D+00 -0.695200D+01  0.113933D+02  0.747575D+01 -0.857005D+00
               336           337           338           339           340 
      1   0.747575D+01  0.227421D+01  0.115891D+01  0.231921D+01  0.113596D+01
      2  -0.857005D+00  0.115891D+01 -0.231204D+02  0.141903D+01 -0.118625D+01
      3  -0.341853D+01  0.231921D+01  0.141903D+01  0.303616D+02 -0.968464D+00
               341           342           343           344           345 
      1  -0.118625D+01 -0.968464D+00 -0.157847D+00  0.334961D+00 -0.781623D+00
      2   0.261733D+02 -0.195041D+01  0.334961D+00 -0.477711D-01  0.615872D-01
      3  -0.195041D+01 -0.630364D+01 -0.781623D+00  0.615872D-01  0.910025D+00
               346           347           348           349           350 
      1   0.306801D+00  0.135727D+00  0.175857D+00  0.676272D+00  0.292694D-01
      2   0.135727D+00  0.101794D+01  0.144084D+01  0.292694D-01  0.165609D+01
      3   0.175857D+00  0.144084D+01  0.235793D+01  0.454176D+00  0.100091D+01
               351 
      1   0.454176D+00
      2   0.100091D+01
      3   0.731438D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.000000D+00 -0.177664D-05  0.183690D+02  0.000000D+00  0.000000D+00
      2   0.000000D+00  0.000000D+00 -0.200522D+03  0.000000D+00  0.000000D+00
      3   0.172934D+02 -0.618973D+03  0.000000D+00 -0.334845D+02 -0.827677D+02
                 6             7             8             9            10 
      1  -0.363814D+02 -0.106286D+02 -0.405380D+03  0.000000D+00 -0.253918D+02
      2  -0.810297D+02  0.617289D+02 -0.133287D+04 -0.269356D-05 -0.431083D-01
      3   0.000000D+00  0.000000D+00 -0.246824D-05 -0.712025D+03 -0.119527D+02
                11            12            13            14            15 
      1   0.411777D+02  0.138917D+02 -0.177590D+02 -0.319218D+03  0.143010D+03
      2  -0.304385D+03 -0.372973D+02  0.580528D+02 -0.893955D+03  0.381031D+02
      3   0.762639D+01  0.401970D+03 -0.454416D+01  0.888864D+02 -0.425415D+03
                16            17            18            19            20 
      1   0.166394D+01 -0.992524D+02 -0.139062D+03  0.423797D+02 -0.794844D+02
      2   0.231483D+02 -0.376990D+03  0.969112D+02 -0.298667D+00  0.380978D+03
      3  -0.224824D+01  0.201432D+03 -0.436756D+03  0.198260D+02 -0.211359D+02
                21            22            23            24            25 
      1  -0.986069D+01 -0.477524D+02  0.734564D+01  0.349262D+03 -0.176062D+00
      2   0.112672D+03  0.501272D+02 -0.999447D+03 -0.145733D+03 -0.810594D+02
      3  -0.646566D+03  0.335293D+02 -0.339795D+03 -0.557876D+03  0.502300D+01
                26            27            28            29            30 
      1   0.398166D+03  0.644977D+02 -0.423797D+02  0.794844D+02 -0.986069D+01
      2   0.126526D+04 -0.409825D+02  0.298667D+00 -0.380978D+03  0.112672D+03
      3  -0.515112D+02  0.711751D+03  0.198260D+02 -0.211359D+02  0.646566D+03
                31            32            33            34            35 
      1   0.477524D+02 -0.734564D+01  0.349262D+03 -0.176063D+00  0.398166D+03
      2  -0.501272D+02  0.999447D+03 -0.145733D+03 -0.810594D+02  0.126526D+04
      3   0.335293D+02 -0.339795D+03  0.557876D+03 -0.502300D+01  0.515112D+02
                36            37            38            39            40 
      1  -0.644977D+02  0.253918D+02 -0.411777D+02  0.138917D+02  0.177590D+02
      2   0.409825D+02  0.431083D-01  0.304385D+03 -0.372973D+02 -0.580528D+02
      3   0.711751D+03 -0.119527D+02  0.762638D+01 -0.401970D+03 -0.454417D+01
                41            42            43            44            45 
      1   0.319218D+03  0.143010D+03  0.166394D+01 -0.992524D+02  0.139062D+03
      2   0.893955D+03  0.381031D+02  0.231483D+02 -0.376990D+03 -0.969112D+02
      3   0.888864D+02  0.425415D+03  0.224824D+01 -0.201432D+03 -0.436756D+03
                46            47            48            49            50 
      1  -0.410015D+02 -0.411422D+01 -0.171820D+02 -0.181601D+02  0.158083D+02
      2  -0.146014D+02  0.193375D+03  0.403830D+02  0.357737D+02 -0.252345D+03
      3  -0.399261D+00  0.171904D+03 -0.611209D+02  0.186970D+02 -0.139851D+03
                51            52            53            54            55 
      1   0.189407D+03 -0.997676D+01  0.670796D+02  0.662504D+02  0.295437D+01
      2  -0.809312D+02  0.582642D+01 -0.625835D+02 -0.108046D+03  0.729200D+00
      3  -0.109568D+03  0.181397D+02 -0.210176D+03  0.429732D+02 -0.245614D+01
                56            57            58            59            60 
      1  -0.156346D+01  0.329482D+01 -0.861222D+00 -0.221920D+02  0.229751D+02
      2  -0.236747D+02 -0.350662D+01  0.240476D+01  0.892687D+00  0.101160D+01
      3  -0.400065D+01  0.418940D+02  0.160204D-01 -0.416718D+01  0.773692D+01
                61            62            63            64            65 
      1   0.238219D+01  0.800484D+01 -0.325249D+02 -0.147557D+02  0.190253D+01
      2  -0.412142D+01 -0.125957D+02 -0.309729D+01  0.279085D+01  0.247799D+02
      3   0.146371D+01 -0.197211D-01 -0.408111D+01  0.328325D+01  0.227920D+02
                66            67            68            69            70 
      1   0.547566D+00  0.163243D+02 -0.967695D+02 -0.187326D+03 -0.908942D+01
      2  -0.634039D+01 -0.110022D+02  0.707933D+02  0.935832D+02  0.158828D+01
      3  -0.203615D+02 -0.209076D+02  0.198177D+03 -0.156876D+02  0.157751D+02
                71            72            73            74            75 
      1   0.361881D+02  0.747421D+02  0.214652D+01  0.554360D+00  0.231907D+01
      2  -0.151764D+03 -0.478017D+02  0.844806D+00 -0.256082D+02 -0.678952D+00
      3  -0.984541D+02 -0.205203D+02 -0.104885D+01 -0.332981D+02  0.433346D+01
                76            77            78            79            80 
      1   0.280214D+00 -0.512774D+01 -0.384249D+01  0.217501D+01 -0.124823D+02
      2  -0.148515D+01 -0.169545D+02  0.397939D+00 -0.375474D+01 -0.734650D+01
      3   0.239447D+01  0.762546D+00 -0.142108D+02  0.783825D+01 -0.459236D+01
                81            82            83            84            85 
      1  -0.276509D+02  0.242131D+01  0.313373D+01  0.110154D+02  0.726774D+01
      2  -0.311207D+01 -0.356811D+01 -0.106158D+02  0.122798D+02 -0.926628D+01
      3  -0.303446D+01 -0.405559D+01  0.230111D+02  0.337512D+02  0.397067D+01
                86            87            88            89            90 
      1  -0.545688D+02 -0.849575D+02  0.131981D+02 -0.909143D+02 -0.109666D+03
      2   0.212795D+02  0.423590D+02 -0.341216D+01  0.969321D+02  0.891951D+02
      3   0.852923D+02 -0.117401D+02 -0.251286D+02  0.194493D+03 -0.133073D+01
                91            92            93            94            95 
      1   0.228597D+01  0.220111D+01 -0.449399D+00 -0.182362D+01  0.240872D+02
      2  -0.155195D+00  0.118103D+02  0.205684D+01  0.101573D+01 -0.118249D+02
      3   0.240335D+01 -0.243702D+02 -0.301316D+02  0.685917D+01 -0.175573D+01
                96            97            98            99           100 
      1   0.376921D+01  0.763636D+00 -0.116204D+02 -0.240778D+00  0.120581D+02
      2  -0.269081D+00 -0.106352D+01 -0.252195D+01  0.130107D+01 -0.103228D+02
      3  -0.748211D+01 -0.176302D+01  0.182349D+01 -0.293341D+01  0.510775D+01
               101           102           103           104           105 
      1  -0.144015D+02 -0.296084D+02  0.410658D+00  0.602450D+02 -0.687620D+02
      2   0.203899D+03  0.970001D+02 -0.785930D+00  0.320503D+02 -0.401079D+02
      3  -0.610311D+02 -0.131387D+03  0.140320D+02 -0.109377D+03 -0.643341D+01
               106           107           108           109           110 
      1  -0.126713D+02 -0.236728D+01  0.173035D+03  0.805353D+01  0.580068D+01
      2   0.131304D+02 -0.237668D+03 -0.800941D+02  0.250193D+01 -0.127061D+03
      3   0.117771D+02 -0.163762D+03 -0.312926D+02 -0.191400D+00  0.412562D+02
               111           112           113           114           115 
      1   0.901719D+01  0.325197D+02 -0.193217D+03 -0.392531D+03  0.345800D+01
      2   0.955195D+01  0.180024D+01  0.808436D+02  0.124533D+03 -0.620579D+01
      3   0.421303D+02 -0.243357D+02  0.254747D+03  0.569468D+02 -0.311686D+02
               116           117           118           119           120 
      1   0.988420D+01 -0.431249D+02 -0.631376D+01  0.722868D+01  0.122128D+02
      2   0.234086D+03  0.130761D+03  0.558251D+01 -0.146286D+03 -0.501149D+02
      3   0.259348D+03  0.319591D+02 -0.697396D+01  0.465048D+02  0.144394D+03
               121           122           123           124           125 
      1  -0.144899D+01 -0.420477D+01 -0.100619D+02  0.165227D+00 -0.143492D+02
      2   0.853233D+01 -0.759825D+02  0.562592D+01  0.229199D+01 -0.226010D+02
      3   0.481756D+01  0.587441D+01 -0.579694D+02 -0.624372D+01  0.187582D+01
               126           127           128           129           130 
      1  -0.151560D+01 -0.231002D+02  0.426173D+02  0.380902D+02  0.517201D+01
      2  -0.384496D+01 -0.145612D+02 -0.285958D+02  0.106292D+02  0.151480D+02
      3   0.106891D+02 -0.140343D+02  0.912023D+02  0.130574D+03  0.846900D+01
               131           132           133           134           135 
      1  -0.107579D+03 -0.283169D+02  0.132607D+02 -0.406418D+02 -0.776149D+02
      2  -0.240640D+03 -0.538335D+00  0.483036D+01 -0.101592D+03  0.884175D+01
      3  -0.221307D+02 -0.947403D+02  0.320804D+01 -0.132155D+02  0.519264D+01
               136           137           138           139           140 
      1   0.152853D+02 -0.120529D+02 -0.393908D+02 -0.359211D+01  0.141458D+02
      2   0.138556D+02  0.228229D+01  0.452541D+01 -0.161232D+01  0.122918D+02
      3   0.380504D+01 -0.147654D+02 -0.116427D+02  0.526447D-01  0.401338D+00
               141           142           143           144           145 
      1  -0.758475D+00 -0.326009D+01  0.806673D+01  0.157908D+02  0.670649D+01
      2   0.302568D+01 -0.232545D+01  0.292472D+02 -0.279670D+01  0.204283D+02
      3  -0.157626D+02  0.117874D+01 -0.220437D+02 -0.825454D+01  0.105413D+02
               146           147           148           149           150 
      1   0.500388D+01 -0.213664D+01  0.109035D+02  0.226696D+02 -0.229440D+02
      2  -0.406018D+02  0.737115D+01 -0.822253D+01  0.192027D+02  0.677763D+00
      3  -0.104698D+02  0.924821D+01 -0.223462D+01  0.214319D+02  0.416679D+02
               151           152           153           154           155 
      1   0.164906D+01  0.418596D+01 -0.543469D+01 -0.598841D+01 -0.100950D+02
      2  -0.421109D+01  0.136163D+02 -0.587739D+01  0.177742D+01  0.642915D+01
      3   0.266124D+00  0.146521D+02  0.444843D+02  0.125605D+01  0.426629D+01
               156           157           158           159           160 
      1  -0.241306D+01 -0.645918D+01 -0.296339D+02  0.558058D+00 -0.110314D+01
      2  -0.530150D+00  0.466488D+01  0.748803D+00  0.575173D+00 -0.707736D+00
      3  -0.361417D+01  0.508200D+01  0.387611D+01 -0.209332D+01 -0.202340D+00
               161           162           163           164           165 
      1  -0.989660D+00 -0.627356D+01 -0.454055D+01  0.589846D+01  0.497708D+01
      2  -0.766027D+00  0.205689D+01 -0.222797D+02  0.739149D+01 -0.894076D+00
      3  -0.286268D+01 -0.451418D+01 -0.121089D+02 -0.527109D+00 -0.689085D+00
               166           167           168           169           170 
      1   0.318398D+01 -0.464414D+01  0.233092D+01  0.183220D+01  0.634766D+00
      2   0.275095D+01 -0.161450D+01  0.718525D+00 -0.460888D+00 -0.473911D+01
      3   0.225297D+01 -0.109270D+01  0.793501D-01  0.256985D+00 -0.212126D+01
               171           172           173           174           175 
      1  -0.321628D+01  0.216109D+00 -0.595828D+01 -0.140131D+01 -0.899725D+01
      2  -0.446359D+01 -0.320629D+02  0.103093D+02  0.144958D+02  0.197332D+01
      3   0.272606D+01 -0.491983D+01 -0.375620D+01  0.121151D+02  0.172447D+01
               176           177           178           179           180 
      1  -0.173441D+02  0.392601D+01 -0.848060D+00  0.858060D+01  0.331111D+02
      2  -0.186360D+01 -0.582156D+01  0.197435D+01  0.236741D+01  0.913271D+01
      3  -0.517581D+01 -0.164670D+02  0.731464D+00  0.810263D+00  0.170912D+02
               181           182           183           184           185 
      1  -0.183830D+01 -0.865282D+01 -0.213901D+01 -0.391142D+01  0.260287D+01
      2   0.358058D+02  0.397841D+01 -0.905218D+01 -0.496540D+00  0.261004D+01
      3   0.648472D+01 -0.380254D+01 -0.443213D+01  0.587865D+00  0.202156D+01
               186           187           188           189           190 
      1   0.239605D+00 -0.765344D+00  0.276780D+00 -0.398106D+01 -0.203707D+01
      2  -0.698195D-01 -0.357619D+01 -0.919769D+00  0.697964D+01 -0.174514D+01
      3   0.967779D+00 -0.556095D+00  0.159077D+01 -0.807121D+00 -0.509211D+00
               191           192           193           194           195 
      1   0.623676D+01  0.310050D-01  0.341731D+01 -0.103364D+02  0.868857D+01
      2   0.352973D+01 -0.876610D+01  0.362963D+01 -0.303573D+01  0.337498D+01
      3  -0.148842D+01 -0.589793D+01  0.188886D+01  0.554789D+00  0.457921D+01
               196           197           198           199           200 
      1  -0.477245D-01  0.138090D+02 -0.794401D+01 -0.216109D+00  0.595828D+01
      2  -0.836594D+01  0.971815D+01 -0.944471D+01  0.320629D+02 -0.103093D+02
      3  -0.210754D+01  0.326685D+01  0.267022D+01 -0.491983D+01 -0.375620D+01
               201           202           203           204           205 
      1  -0.140131D+01  0.899724D+01  0.173441D+02  0.392601D+01 -0.848061D+00
      2   0.144958D+02 -0.197332D+01  0.186360D+01 -0.582156D+01  0.197435D+01
      3  -0.121151D+02  0.172447D+01 -0.517580D+01  0.164670D+02 -0.731464D+00
               206           207           208           209           210 
      1   0.858060D+01 -0.331111D+02  0.203707D+01 -0.623676D+01  0.310050D-01
      2   0.236741D+01 -0.913271D+01  0.174514D+01 -0.352973D+01 -0.876610D+01
      3  -0.810262D+00  0.170912D+02 -0.509211D+00 -0.148842D+01  0.589793D+01
               211           212           213           214           215 
      1  -0.341731D+01  0.103364D+02  0.868857D+01 -0.477246D-01  0.138090D+02
      2  -0.362963D+01  0.303573D+01  0.337498D+01 -0.836594D+01  0.971815D+01
      3   0.188886D+01  0.554789D+00 -0.457921D+01  0.210754D+01 -0.326685D+01
               216           217           218           219           220 
      1   0.794401D+01  0.183830D+01  0.865282D+01 -0.213901D+01  0.391142D+01
      2   0.944471D+01 -0.358058D+02 -0.397841D+01 -0.905218D+01  0.496540D+00
      3   0.267022D+01  0.648472D+01 -0.380254D+01  0.443213D+01  0.587865D+00
               221           222           223           224           225 
      1  -0.260287D+01  0.239605D+00 -0.765344D+00  0.276780D+00  0.398106D+01
      2  -0.261005D+01 -0.698194D-01 -0.357619D+01 -0.919769D+00 -0.697964D+01
      3   0.202156D+01 -0.967779D+00  0.556095D+00 -0.159078D+01 -0.807121D+00
               226           227           228           229           230 
      1  -0.670649D+01 -0.500388D+01 -0.213664D+01 -0.109035D+02 -0.226696D+02
      2  -0.204283D+02  0.406018D+02  0.737115D+01  0.822253D+01 -0.192027D+02
      3   0.105413D+02 -0.104698D+02 -0.924821D+01 -0.223462D+01  0.214319D+02
               231           232           233           234           235 
      1  -0.229440D+02  0.164906D+01  0.418596D+01  0.543469D+01  0.454054D+01
      2   0.677762D+00 -0.421109D+01  0.136163D+02  0.587739D+01  0.222797D+02
      3  -0.416679D+02 -0.266124D+00 -0.146521D+02  0.444843D+02 -0.121089D+02
               236           237           238           239           240 
      1  -0.589846D+01  0.497708D+01 -0.318398D+01  0.464414D+01  0.233092D+01
      2  -0.739149D+01 -0.894076D+00 -0.275095D+01  0.161450D+01  0.718525D+00
      3  -0.527108D+00  0.689085D+00  0.225297D+01 -0.109270D+01 -0.793505D-01
               241           242           243           244           245 
      1   0.183220D+01  0.634766D+00  0.321628D+01  0.598841D+01  0.100950D+02
      2  -0.460888D+00 -0.473911D+01  0.446359D+01 -0.177742D+01 -0.642915D+01
      3  -0.256985D+00  0.212126D+01  0.272606D+01  0.125605D+01  0.426629D+01
               246           247           248           249           250 
      1  -0.241306D+01  0.645918D+01  0.296339D+02  0.558057D+00 -0.110314D+01
      2  -0.530150D+00 -0.466488D+01 -0.748802D+00  0.575173D+00 -0.707736D+00
      3   0.361417D+01  0.508200D+01  0.387611D+01  0.209332D+01  0.202340D+00
               251           252           253           254           255 
      1  -0.989658D+00  0.627356D+01  0.231002D+02 -0.426173D+02  0.380902D+02
      2  -0.766028D+00 -0.205689D+01  0.145612D+02  0.285958D+02  0.106292D+02
      3   0.286268D+01 -0.451418D+01 -0.140343D+02  0.912023D+02 -0.130574D+03
               256           257           258           259           260 
      1  -0.517201D+01  0.107579D+03 -0.283169D+02  0.132607D+02 -0.406418D+02
      2  -0.151480D+02  0.240640D+03 -0.538334D+00  0.483036D+01 -0.101592D+03
      3   0.846900D+01 -0.221306D+02  0.947403D+02 -0.320804D+01  0.132155D+02
               261           262           263           264           265 
      1   0.776149D+02 -0.152853D+02  0.120529D+02 -0.393908D+02  0.359211D+01
      2  -0.884175D+01 -0.138556D+02 -0.228229D+01  0.452541D+01  0.161232D+01
      3   0.519264D+01  0.380504D+01 -0.147654D+02  0.116427D+02  0.526454D-01
               266           267           268           269           270 
      1  -0.141458D+02 -0.758474D+00 -0.326009D+01  0.806673D+01 -0.157908D+02
      2  -0.122918D+02  0.302568D+01 -0.232545D+01  0.292472D+02  0.279670D+01
      3   0.401336D+00  0.157626D+02 -0.117874D+01  0.220437D+02 -0.825454D+01
               271           272           273           274           275 
      1  -0.805353D+01 -0.580067D+01  0.901718D+01 -0.325197D+02  0.193217D+03
      2  -0.250193D+01  0.127061D+03  0.955196D+01 -0.180024D+01 -0.808436D+02
      3  -0.191400D+00  0.412562D+02 -0.421303D+02 -0.243357D+02  0.254747D+03
               276           277           278           279           280 
      1  -0.392531D+03  0.345800D+01  0.988421D+01  0.431249D+02  0.631376D+01
      2   0.124533D+03 -0.620579D+01  0.234086D+03 -0.130761D+03 -0.558251D+01
      3  -0.569468D+02  0.311686D+02 -0.259348D+03  0.319591D+02 -0.697396D+01
               281           282           283           284           285 
      1  -0.722868D+01  0.122128D+02  0.144899D+01  0.420476D+01 -0.100619D+02
      2   0.146286D+03 -0.501149D+02 -0.853233D+01  0.759825D+02  0.562592D+01
      3   0.465048D+02 -0.144394D+03  0.481756D+01  0.587441D+01  0.579694D+02
               286           287           288           289           290 
      1   0.165227D+00 -0.143492D+02  0.151560D+01 -0.120581D+02  0.144015D+02
      2   0.229199D+01 -0.226010D+02  0.384496D+01  0.103228D+02 -0.203899D+03
      3   0.624372D+01 -0.187582D+01  0.106891D+02  0.510775D+01 -0.610311D+02
               291           292           293           294           295 
      1  -0.296084D+02 -0.410660D+00 -0.602450D+02 -0.687620D+02 -0.126713D+02
      2   0.970001D+02  0.785929D+00 -0.320503D+02 -0.401079D+02  0.131304D+02
      3   0.131387D+03  0.140320D+02 -0.109377D+03  0.643341D+01 -0.117771D+02
               296           297           298           299           300 
      1  -0.236729D+01 -0.173035D+03 -0.242131D+01 -0.313373D+01  0.110154D+02
      2  -0.237668D+03  0.800941D+02  0.356811D+01  0.106158D+02  0.122798D+02
      3   0.163762D+03 -0.312926D+02 -0.405559D+01  0.230111D+02 -0.337512D+02
               301           302           303           304           305 
      1  -0.726774D+01  0.545688D+02 -0.849575D+02  0.131981D+02 -0.909143D+02
      2   0.926628D+01 -0.212795D+02  0.423590D+02 -0.341216D+01  0.969321D+02
      3   0.397067D+01  0.852923D+02  0.117401D+02  0.251286D+02 -0.194493D+03
               306           307           308           309           310 
      1   0.109666D+03 -0.228597D+01 -0.220111D+01 -0.449400D+00  0.182362D+01
      2  -0.891951D+02  0.155195D+00 -0.118103D+02  0.205684D+01 -0.101573D+01
      3  -0.133073D+01  0.240335D+01 -0.243702D+02  0.301316D+02  0.685917D+01
               311           312           313           314           315 
      1  -0.240872D+02  0.376921D+01  0.763636D+00 -0.116204D+02  0.240778D+00
      2   0.118249D+02 -0.269081D+00 -0.106352D+01 -0.252195D+01 -0.130107D+01
      3  -0.175573D+01  0.748211D+01  0.176302D+01 -0.182349D+01 -0.293341D+01
               316           317           318           319           320 
      1   0.147557D+02 -0.190253D+01  0.547563D+00 -0.163243D+02  0.967694D+02
      2  -0.279085D+01 -0.247799D+02 -0.634039D+01  0.110022D+02 -0.707933D+02
      3   0.328325D+01  0.227920D+02  0.203615D+02 -0.209076D+02  0.198177D+03
               321           322           323           324           325 
      1  -0.187326D+03 -0.908942D+01  0.361881D+02 -0.747421D+02 -0.214652D+01
      2   0.935832D+02  0.158828D+01 -0.151764D+03  0.478017D+02 -0.844806D+00
      3   0.156876D+02 -0.157751D+02  0.984541D+02 -0.205203D+02 -0.104885D+01
               326           327           328           329           330 
      1  -0.554361D+00  0.231907D+01 -0.280214D+00  0.512774D+01 -0.384249D+01
      2   0.256082D+02 -0.678951D+00  0.148515D+01  0.169545D+02  0.397940D+00
      3  -0.332981D+02 -0.433346D+01  0.239447D+01  0.762546D+00  0.142108D+02
               331           332           333           334           335 
      1   0.217501D+01 -0.124823D+02  0.276509D+02  0.410015D+02  0.411422D+01
      2  -0.375474D+01 -0.734650D+01  0.311207D+01  0.146014D+02 -0.193375D+03
      3  -0.783825D+01  0.459236D+01 -0.303446D+01 -0.399261D+00  0.171904D+03
               336           337           338           339           340 
      1  -0.171820D+02  0.181601D+02 -0.158083D+02  0.189407D+03 -0.997676D+01
      2   0.403830D+02 -0.357737D+02  0.252345D+03 -0.809312D+02  0.582642D+01
      3   0.611209D+02  0.186970D+02 -0.139851D+03  0.109568D+03 -0.181397D+02
               341           342           343           344           345 
      1   0.670796D+02 -0.662504D+02 -0.295437D+01  0.156346D+01  0.329482D+01
      2  -0.625835D+02  0.108046D+03 -0.729200D+00  0.236747D+02 -0.350662D+01
      3   0.210176D+03  0.429732D+02 -0.245614D+01 -0.400065D+01 -0.418940D+02
               346           347           348           349           350 
      1   0.861222D+00  0.221920D+02  0.229751D+02  0.238219D+01  0.800484D+01
      2  -0.240476D+01 -0.892687D+00  0.101160D+01 -0.412142D+01 -0.125957D+02
      3   0.160203D-01 -0.416718D+01 -0.773692D+01 -0.146371D+01  0.197203D-01
               351 
      1   0.325249D+02
      2   0.309729D+01
      3  -0.408111D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.483639D+02 -0.467200D+01  0.000000D+00  0.180433D+01  0.570506D+01
      2  -0.336037D+02  0.199172D+01  0.000000D+00 -0.123234D+01  0.747845D+00
      3  -0.147603D+02  0.268028D+01  0.000000D+00 -0.571993D+00 -0.645291D+01
      4   0.206246D+01  0.982163D+01  0.000000D+00 -0.462052D+01  0.147352D+01
      5   0.000000D+00  0.000000D+00 -0.418445D+01  0.000000D+00  0.000000D+00
      6   0.000000D+00  0.000000D+00  0.508947D+01  0.000000D+00  0.000000D+00
                 6             7             8             9            10 
      1   0.000000D+00  0.000000D+00  0.000000D+00  0.265782D+02  0.186676D+01
      2   0.000000D+00  0.000000D+00  0.000000D+00  0.498500D+00 -0.415286D+01
      3   0.000000D+00  0.000000D+00  0.000000D+00 -0.270767D+02  0.228610D+01
      4   0.000000D+00  0.000000D+00  0.000000D+00  0.132403D+02  0.342180D+00
      5  -0.355579D+00  0.483735D+01 -0.140740D+02  0.000000D+00  0.198119D+01
      6  -0.169423D+02  0.927528D+01 -0.518902D+01  0.000000D+00 -0.654722D+01
                11            12            13            14            15 
      1  -0.453519D+01  0.634792D+01 -0.385287D+01  0.741735D+01  0.952341D+01
      2   0.989536D+01 -0.150316D+01  0.178232D+01 -0.335533D+01  0.675971D-01
      3  -0.536017D+01 -0.484476D+01  0.207056D+01 -0.406203D+01 -0.959101D+01
      4  -0.443502D+01 -0.412933D+01  0.850881D+01  0.164879D+00  0.875160D+01
      5  -0.965045D+01 -0.220210D+01  0.470176D+01 -0.873307D+01  0.161354D+01
      6   0.283803D+02 -0.503504D+01  0.390917D+01 -0.651432D+01 -0.468339D+02
                16            17            18            19            20 
      1   0.174780D-02  0.448253D+02 -0.130255D+02  0.457895D+01  0.103888D+01
      2   0.559357D+01 -0.895520D+02 -0.378515D+02 -0.667060D+01  0.543844D+01
      3  -0.559531D+01  0.447267D+02  0.508770D+02  0.209165D+01 -0.647732D+01
      4   0.202473D+01  0.485234D+01  0.174239D+01  0.243432D+01 -0.667275D+01
      5  -0.737537D+01  0.460236D+01 -0.267446D+01  0.632167D-01  0.111891D+02
      6   0.524510D-01 -0.122484D+03  0.709914D+02 -0.136071D+02 -0.188786D+02
                21            22            23            24            25 
      1  -0.468649D+01 -0.944057D+01  0.696524D+02  0.946969D+02 -0.585082D+01
      2   0.893533D+01  0.114228D+02 -0.698383D+02 -0.929853D+02  0.919787D+01
      3  -0.424884D+01 -0.198220D+01  0.185927D+00 -0.171164D+01 -0.334705D+01
      4   0.440473D-01  0.548073D+01  0.182554D+02  0.251783D+02  0.130316D+01
      5   0.134283D+02  0.161905D+02 -0.344285D+00  0.116625D+02  0.129769D+02
      6  -0.188326D+02  0.376601D+02 -0.246998D+03 -0.360527D+03  0.112300D+02
                26            27            28            29            30 
      1   0.152994D+00  0.296318D+02  0.457895D+01  0.103888D+01  0.468649D+01
      2  -0.190515D+02 -0.644061D+02 -0.667060D+01  0.543844D+01 -0.893533D+01
      3   0.188985D+02  0.347743D+02  0.209165D+01 -0.647732D+01  0.424884D+01
      4   0.160563D+01 -0.345654D+01  0.243432D+01 -0.667275D+01 -0.440473D-01
      5   0.716924D+01 -0.679474D+01 -0.632167D-01 -0.111891D+02  0.134283D+02
      6  -0.399097D+02 -0.989088D+02  0.136071D+02  0.188786D+02 -0.188326D+02
                31            32            33            34            35 
      1  -0.944057D+01  0.696524D+02 -0.946969D+02  0.585082D+01 -0.152994D+00
      2   0.114228D+02 -0.698383D+02  0.929853D+02 -0.919787D+01  0.190515D+02
      3  -0.198220D+01  0.185927D+00  0.171164D+01  0.334705D+01 -0.188985D+02
      4   0.548073D+01  0.182554D+02 -0.251783D+02 -0.130316D+01 -0.160563D+01
      5  -0.161905D+02  0.344285D+00  0.116625D+02  0.129769D+02  0.716924D+01
      6  -0.376601D+02  0.246998D+03 -0.360527D+03  0.112300D+02 -0.399097D+02
                36            37            38            39            40 
      1   0.296318D+02  0.186676D+01 -0.453519D+01 -0.634792D+01 -0.385287D+01
      2  -0.644061D+02 -0.415286D+01  0.989536D+01  0.150316D+01  0.178232D+01
      3   0.347743D+02  0.228610D+01 -0.536017D+01  0.484476D+01  0.207056D+01
      4  -0.345654D+01  0.342180D+00 -0.443502D+01  0.412933D+01  0.850881D+01
      5   0.679474D+01 -0.198119D+01  0.965045D+01 -0.220210D+01 -0.470176D+01
      6   0.989088D+02  0.654722D+01 -0.283803D+02 -0.503504D+01 -0.390917D+01
                41            42            43            44            45 
      1   0.741735D+01 -0.952341D+01 -0.174777D-02 -0.448253D+02 -0.130255D+02
      2  -0.335533D+01 -0.675972D-01 -0.559357D+01  0.895520D+02 -0.378515D+02
      3  -0.406203D+01  0.959101D+01  0.559531D+01 -0.447267D+02  0.508770D+02
      4   0.164879D+00 -0.875160D+01 -0.202473D+01 -0.485234D+01  0.174239D+01
      5   0.873307D+01  0.161354D+01 -0.737537D+01  0.460236D+01  0.267446D+01
      6   0.651432D+01 -0.468339D+02  0.524510D-01 -0.122484D+03 -0.709914D+02
                46            47            48            49            50 
      1   0.583538D+01  0.580994D+01 -0.838464D+01  0.278108D+01 -0.334547D+02
      2  -0.264530D+02 -0.135293D+02 -0.560101D+01 -0.129819D+02  0.110261D+03
      3   0.206176D+02  0.771938D+01  0.139856D+02  0.102009D+02 -0.768060D+02
      4  -0.114369D+01  0.535909D+01  0.281591D+02 -0.933338D+01 -0.511033D+01
      5  -0.659353D+01  0.139176D+02  0.600496D+02 -0.139484D+02 -0.529984D+01
      6   0.269530D+02 -0.152110D+02  0.111880D+02  0.430794D+01  0.735205D+02
                51            52            53            54            55 
      1   0.126300D+02  0.878481D+00 -0.414486D+02  0.504694D+00  0.102988D+01
      2   0.103731D+03 -0.479679D+01  0.683956D+02  0.522859D+01 -0.108979D+01
      3  -0.116361D+03  0.391831D+01 -0.269470D+02 -0.573329D+01  0.599134D-01
      4   0.448749D+01  0.150142D+01 -0.282171D+01  0.331564D+01  0.429004D+00
      5   0.926238D+01  0.125471D+02 -0.810750D+01  0.322020D+01  0.680673D+00
      6  -0.137035D+03 -0.318246D+00  0.990344D+02 -0.308688D+02 -0.493039D+01
                56            57            58            59            60 
      1  -0.377199D-02  0.181352D+01  0.897051D-02 -0.206801D+01  0.449787D+01
      2  -0.538097D-01  0.206224D+01 -0.136140D+01 -0.100214D+02  0.199570D+02
      3   0.575817D-01 -0.387576D+01  0.135243D+01  0.120894D+02 -0.244549D+02
      4  -0.252510D+00 -0.341015D+01  0.590473D+00  0.573171D+00 -0.104013D+01
      5  -0.286879D+01 -0.486774D+01 -0.369167D+01 -0.844880D+00  0.162152D+01
      6   0.184262D+00 -0.765251D+00 -0.806332D+00 -0.223430D+01  0.411796D+01
                61            62            63            64            65 
      1   0.393680D+00  0.538104D+00 -0.180773D+02 -0.522962D+01 -0.463983D+01
      2   0.269487D+01  0.929023D+01 -0.416203D+02 -0.632130D+01 -0.911265D+00
      3  -0.308855D+01 -0.982833D+01  0.596976D+02  0.115509D+02  0.555110D+01
      4   0.780137D+00 -0.417668D+00  0.349126D+00 -0.794450D+01  0.322246D+02
      5   0.708457D+01  0.285536D+00 -0.464084D+01 -0.870174D+01  0.303627D+02
      6  -0.839317D+00  0.777939D+01  0.671579D+01  0.505132D+02  0.347832D+01
                66            67            68            69            70 
      1  -0.772785D+01 -0.564839D+00  0.191543D+02 -0.297468D+02 -0.389758D+01
      2   0.450202D+01  0.811527D+01 -0.925931D+02 -0.599966D+02 -0.537147D+01
      3   0.322584D+01 -0.755043D+01  0.734387D+02  0.897434D+02  0.926905D+01
      4   0.398876D+02  0.635558D+01  0.283755D+01 -0.336054D+01  0.247138D+02
      5   0.487012D+02  0.567881D+01  0.336438D+01 -0.591698D+01  0.234359D+02
      6   0.226761D+01 -0.632838D+01 -0.213872D+02  0.171177D+03  0.547483D+01
                71            72            73            74            75 
      1  -0.322651D+02  0.556772D+01 -0.179920D+00  0.341301D+01  0.516319D+01
      2   0.114631D+03  0.355222D+02  0.417095D+00  0.127130D+00 -0.391167D+00
      3  -0.823657D+02 -0.410899D+02 -0.237175D+00 -0.354014D+01 -0.477202D+01
      4  -0.289158D+01  0.519269D+01 -0.309514D+00  0.626991D+00 -0.186947D+01
      5  -0.234968D+00  0.686962D+01 -0.423134D+00 -0.517715D+00 -0.139458D+01
      6   0.643089D+02 -0.554106D+02 -0.177817D+01 -0.676137D+01 -0.902821D+01
                76            77            78            79            80 
      1   0.233996D+01 -0.320949D+02 -0.308127D+02  0.366006D+01 -0.386891D+02
      2  -0.137651D+01  0.208385D+02  0.158322D+02  0.101292D+01  0.437938D+01
      3  -0.963448D+00  0.112565D+02  0.149805D+02 -0.467298D+01  0.343097D+02
      4   0.567065D+01 -0.492180D+01 -0.450036D+01  0.680117D+01 -0.502206D+01
      5   0.448355D+01 -0.490607D+01 -0.478878D+01  0.941735D+01 -0.672239D+01
      6  -0.573977D+01  0.605763D+02  0.582519D+02 -0.894331D+01  0.752415D+02
                81            82            83            84            85 
      1  -0.571099D+02 -0.413803D+01 -0.738480D+01  0.298856D+01  0.195217D+01
      2  -0.113558D+02  0.390595D+02  0.887883D+01  0.998348D+00 -0.122701D+01
      3   0.684657D+02 -0.349215D+02 -0.149403D+01 -0.398690D+01 -0.725158D+00
      4  -0.701071D+01 -0.696168D+01  0.767718D+02  0.238623D+02  0.241903D+02
      5  -0.109155D+02 -0.101484D+01  0.284649D+02  0.680069D+01  0.834259D+01
      6   0.107873D+03  0.311487D+02 -0.275753D+00 -0.130804D+02 -0.102835D+02
                86            87            88            89            90 
      1  -0.313538D+02 -0.481534D+02  0.570808D+01 -0.115123D+01 -0.397479D+02
      2   0.434205D+02  0.433869D+02  0.250302D+01 -0.577327D+02  0.134434D+02
      3  -0.120667D+02  0.476653D+01 -0.821110D+01  0.588839D+02  0.263045D+02
      4  -0.328631D+01 -0.651934D+01 -0.148675D+02  0.127976D+01 -0.783529D+01
      5  -0.324417D+01 -0.609970D+01 -0.187569D+02 -0.464510D+00 -0.822176D+01
      6   0.111903D+03  0.139469D+03 -0.123401D+02  0.393946D+02  0.170537D+03
                91            92            93            94            95 
      1   0.596340D+00  0.300731D+01  0.474448D+00  0.155719D+01 -0.572016D+02
      2  -0.102892D+01 -0.563092D+01 -0.100248D+01 -0.593589D+01  0.147654D+03
      3   0.432579D+00  0.262360D+01  0.528030D+00  0.437870D+01 -0.904519D+02
      4   0.247968D+00 -0.422106D+01 -0.419624D+01  0.110595D+02 -0.878199D+01
      5   0.227920D+00 -0.245005D+01 -0.523885D+00  0.227936D+01 -0.740234D+00
      6  -0.385977D+01 -0.409914D+01 -0.104016D+01 -0.114022D+01  0.351972D+02
                96            97            98            99           100 
      1  -0.215736D+01  0.238293D-01  0.789422D+01 -0.496380D+01  0.140820D+02
      2   0.592059D+01  0.716468D+00 -0.329492D+02  0.775228D+01  0.142926D+01
      3  -0.376323D+01 -0.740297D+00  0.250549D+02 -0.278847D+01 -0.155113D+02
      4  -0.680938D-01 -0.253013D+01  0.347257D+00 -0.109514D+01  0.178447D+01
      5  -0.973000D-01  0.833564D+00 -0.122727D+01 -0.363527D+00 -0.148131D+00
      6   0.287515D+01 -0.114255D+01  0.112993D+02  0.568676D+01 -0.112511D+02
               101           102           103           104           105 
      1  -0.435948D+01 -0.100490D+02 -0.183287D+01  0.350418D+02  0.341233D+02
      2   0.489889D+01  0.869892D+01  0.591266D+01 -0.528719D+02 -0.700418D+02
      3  -0.539414D+00  0.135004D+01 -0.407979D+01  0.178302D+02  0.359185D+02
      4   0.721870D+01 -0.101949D+02 -0.929968D+01  0.937881D+01  0.489600D+01
      5   0.428387D+01  0.312972D+01 -0.103219D+01  0.496749D+01  0.404154D+01
      6   0.152253D+01  0.241247D+02  0.979345D+01 -0.116566D+03 -0.926301D+02
               106           107           108           109           110 
      1  -0.517597D+01  0.313569D+02  0.326204D+02  0.133840D+02  0.651827D+00
      2   0.576729D+01 -0.408974D+02 -0.458449D+02  0.573015D+01 -0.209238D+01
      3  -0.591323D+00  0.954051D+01  0.132245D+02 -0.191141D+02  0.144055D+01
      4   0.697324D+01  0.808852D+01  0.632705D+01  0.325282D+01  0.128522D+02
      5   0.180319D+02  0.386732D+01  0.699891D+01  0.251586D+01 -0.874912D+01
      6   0.133942D+02 -0.114583D+03 -0.177428D+03 -0.176839D+02  0.603073D+01
               111           112           113           114           115 
      1  -0.268825D+01  0.796166D+01 -0.564246D+02 -0.939708D+02  0.155113D+01
      2   0.115233D+01 -0.884407D+01  0.571412D+02  0.103440D+03 -0.141161D+01
      3   0.153592D+01  0.882413D+00 -0.716521D+00 -0.946954D+01 -0.139518D+00
      4  -0.235796D+02 -0.410540D+01 -0.168217D+02 -0.157052D+02 -0.182475D+02
      5  -0.164325D+01 -0.118501D+02 -0.103188D+02 -0.150347D+02 -0.163457D+02
      6   0.763132D+01 -0.305414D+02  0.260746D+03  0.335168D+03 -0.398032D+01
               116           117           118           119           120 
      1  -0.181772D+02  0.630047D+00 -0.985293D+00  0.708426D+00  0.496965D+01
      2   0.167039D+02  0.251117D+02  0.232065D+01  0.238055D+01 -0.331361D+01
      3   0.147334D+01 -0.257418D+02 -0.133535D+01 -0.308898D+01 -0.165604D+01
      4  -0.194362D+01 -0.549143D+00  0.799918D+00  0.581060D+01 -0.257804D+01
      5  -0.163347D+01 -0.120144D+01 -0.346771D+00 -0.332600D+01  0.201339D+01
      6   0.420989D+02  0.748914D+02 -0.169156D+01  0.472973D+01 -0.571899D+01
               121           122           123           124           125 
      1  -0.340676D+00 -0.127321D+02  0.108008D+02  0.374585D+00  0.511781D+01
      2   0.149271D+01  0.401134D+02 -0.276704D+02 -0.944100D+00 -0.152422D+02
      3  -0.115203D+01 -0.273812D+02  0.168696D+02  0.569515D+00  0.101243D+02
      4   0.773393D+01  0.316312D+01 -0.464002D+00 -0.367727D+01 -0.253739D+01
      5  -0.274489D+01 -0.506534D+00 -0.184153D+00  0.214512D+01 -0.499950D+00
      6  -0.313162D+00 -0.358709D+02  0.281595D+02 -0.646151D+00  0.340382D+02
               126           127           128           129           130 
      1  -0.137394D+02 -0.191280D+02  0.145136D+02  0.412643D+02  0.582497D+01
      2   0.152020D+02  0.180938D+02 -0.251064D+02 -0.422524D+02 -0.480502D+01
      3  -0.146267D+01  0.103412D+01  0.105928D+02  0.988174D+00 -0.101995D+01
      4   0.115117D+01 -0.969130D+01  0.616767D+01  0.621675D+01  0.214533D+01
      5  -0.858933D+00  0.323293D+02 -0.169894D+02 -0.162385D+02 -0.109518D+02
      6  -0.110681D+02  0.126827D+02 -0.190060D+02 -0.338682D+02 -0.108703D+02
               131           132           133           134           135 
      1   0.186735D+01 -0.225326D+02  0.909607D+01 -0.151777D+02 -0.174127D+02
      2   0.705956D+01  0.135845D+02 -0.823269D+01  0.969063D+01  0.509664D+02
      3  -0.892691D+01  0.894814D+01 -0.863380D+00  0.548704D+01 -0.335537D+02
      4   0.198900D-01 -0.572348D+01 -0.574604D+00 -0.425500D+01 -0.548014D+01
      5  -0.289219D+01  0.614596D+01 -0.110209D+02  0.610806D+01  0.305367D+01
      6   0.133720D+02  0.256379D+02 -0.158681D+02  0.324020D+02  0.105530D+03
               136           137           138           139           140 
      1   0.385961D+02 -0.117513D+02 -0.228628D+02 -0.351067D+01  0.441997D+01
      2  -0.259749D+02  0.155557D+02  0.363563D+02  0.290705D+01 -0.322680D+01
      3  -0.126212D+02 -0.380442D+01 -0.134935D+02  0.603619D+00 -0.119316D+01
      4   0.927155D+01  0.302837D+00 -0.723238D+01  0.504452D+01 -0.116860D+00
      5  -0.310185D+02  0.881839D+01  0.239727D+02  0.367616D+01 -0.375575D+01
      6  -0.137439D+02  0.208261D+00  0.396674D+02 -0.217063D+01 -0.226140D+01
               141           142           143           144           145 
      1   0.366568D+01  0.848640D+00 -0.127467D+01  0.401609D+01 -0.781707D+01
      2  -0.112517D+01  0.474985D+01  0.128841D+01 -0.120270D+02 -0.533631D+01
      3  -0.254050D+01 -0.559849D+01 -0.137358D-01  0.801095D+01  0.131534D+02
      4  -0.190151D+01 -0.514924D-01  0.754037D+00  0.251851D+01  0.180055D+02
      5  -0.217700D+01  0.796745D+01 -0.128299D+01 -0.682333D+01 -0.400077D+02
      6   0.859457D+01  0.368511D+01 -0.501677D+01 -0.229556D+02  0.137107D+02
               146           147           148           149           150 
      1   0.428398D+01 -0.133654D+02  0.454757D+01  0.500358D+01  0.101000D+02
      2  -0.717568D+01 -0.330725D+01 -0.969612D+01 -0.180706D+02  0.318987D+02
      3   0.289171D+01  0.166726D+02  0.514855D+01  0.130670D+02 -0.419987D+02
      4  -0.839207D+01  0.282416D+01 -0.566353D+01 -0.122649D+02  0.752297D+00
      5   0.126023D+02 -0.130645D+01  0.105571D+02  0.138101D+02 -0.135834D+01
      6   0.132889D+02 -0.706770D-01  0.999355D+01  0.396690D+02  0.292620D+01
               151           152           153           154           155 
      1  -0.261316D+01  0.919684D+01 -0.232691D+01  0.123344D+01 -0.294919D+01
      2  -0.425770D+01  0.143997D+02 -0.445725D+01  0.498430D+01  0.104496D+02
      3   0.687086D+01 -0.235965D+02  0.678417D+01 -0.621774D+01 -0.750045D+01
      4  -0.404957D+00  0.756643D+00 -0.530011D+01  0.557738D+01  0.112409D+02
      5   0.280506D+01 -0.200986D+01  0.118237D+02 -0.399288D+01 -0.113307D+02
      6  -0.272286D+01  0.284941D+01 -0.432382D+02 -0.117641D+02 -0.180984D+02
               156           157           158           159           160 
      1   0.588248D+01 -0.292467D+01 -0.157867D+02  0.918204D+01  0.226466D+01
      2   0.397490D+01  0.792993D+01  0.369658D+02 -0.415986D+01  0.230538D+01
      3  -0.985738D+01 -0.500526D+01 -0.211791D+02 -0.502219D+01 -0.457003D+01
      4  -0.384724D+01  0.909264D+01  0.117073D+02 -0.311062D+01 -0.710462D+00
      5   0.519397D+01 -0.889328D+01 -0.113267D+02  0.363296D+01  0.201169D+01
      6   0.880360D+01 -0.109806D+02 -0.535854D+02  0.199554D+02  0.314351D+01
               161           162           163           164           165 
      1   0.432583D+01 -0.517143D+01  0.207721D+02 -0.305968D+01 -0.361678D+01
      2   0.623645D+00  0.216925D+01 -0.537254D+01 -0.280121D+01 -0.108024D+02
      3  -0.494948D+01  0.300218D+01 -0.153996D+02  0.586089D+01  0.144192D+02
      4  -0.838868D+00  0.389717D+01 -0.241421D+02  0.106934D+02 -0.572593D+01
      5   0.172658D+01 -0.597300D+01  0.432244D+02 -0.122033D+02  0.136161D+02
      6   0.114762D+02 -0.611522D+01 -0.162321D+02  0.117785D+02 -0.120445D+02
               166           167           168           169           170 
      1  -0.125161D+01  0.142507D+01 -0.480246D+00 -0.341940D+01 -0.848382D+00
      2  -0.185680D+01  0.408271D+01 -0.510512D+01 -0.350582D+01  0.445832D+00
      3   0.310840D+01 -0.550778D+01  0.558536D+01  0.692523D+01  0.402550D+00
      4   0.716563D+01 -0.417399D+01  0.226198D+01  0.374915D+00 -0.118877D+00
      5  -0.565713D+01  0.636347D+01 -0.296188D+01  0.467492D+01 -0.858426D+00
      6   0.669971D+01 -0.841336D+01  0.263487D+01 -0.299131D+01  0.106211D+01
               171           172           173           174           175 
      1   0.148531D+01 -0.797586D+01 -0.616768D+01  0.232348D+02 -0.302744D+01
      2  -0.139180D+01  0.157563D+02 -0.132663D+01  0.162807D+02 -0.390155D+00
      3  -0.935056D-01 -0.778043D+01  0.749431D+01 -0.395155D+02  0.341760D+01
      4  -0.342926D+01 -0.855856D+01  0.468235D+00  0.344859D+01  0.103193D+00
      5   0.682794D+01  0.622669D+02  0.425501D+01 -0.166728D+02 -0.240750D+01
      6   0.455786D+01  0.530587D+01 -0.174200D+02  0.147663D+02 -0.155366D+02
               176           177           178           179           180 
      1   0.510726D+01 -0.315615D+02  0.102883D+02 -0.232902D+02  0.224163D+02
      2   0.430613D+01 -0.377127D+02  0.100913D+02 -0.279438D+02  0.929609D+01
      3  -0.941338D+01  0.692742D+02 -0.203796D+02  0.512341D+02 -0.317124D+02
      4   0.355628D+01 -0.294663D+01  0.974814D+00 -0.101533D+01  0.474403D+01
      5  -0.162083D+02  0.562099D+01 -0.675835D+01  0.377411D+01 -0.240720D+02
      6  -0.143497D+02 -0.198320D+02  0.704501D+01 -0.148171D+02  0.571712D+02
               181           182           183           184           185 
      1   0.190521D+02  0.156758D+01  0.218306D+01 -0.267963D+00  0.947437D+00
      2  -0.262291D+02  0.614348D+00  0.209799D+02  0.154109D+01 -0.218347D+01
      3   0.717703D+01 -0.218193D+01 -0.231630D+02 -0.127312D+01  0.123604D+01
      4   0.119594D+02  0.526371D+01 -0.539059D+01  0.568634D+01  0.147846D+01
      5  -0.732652D+02 -0.813727D+01  0.344982D+02  0.167175D+01 -0.695489D+01
      6  -0.932002D+01 -0.122208D+02  0.524929D+01 -0.722093D+01  0.113553D+01
               186           187           188           189           190 
      1   0.376941D+01  0.331625D+01  0.365543D+01 -0.278208D+01 -0.479825D+01
      2   0.234976D+01  0.762602D+01  0.383445D+01 -0.865416D+01 -0.983843D+01
      3  -0.611917D+01 -0.109423D+02 -0.748987D+01  0.114362D+02  0.146367D+02
      4  -0.166313D+01 -0.415893D+00 -0.409991D+00  0.123387D+01 -0.179336D+01
      5  -0.132273D+00  0.111569D+02  0.509363D+00 -0.137768D+02  0.429168D+01
      6   0.796196D+01  0.168473D+01  0.441708D+01 -0.815484D+01 -0.982114D+01
               191           192           193           194           195 
      1   0.498036D+01 -0.159755D+02  0.274444D+01 -0.178502D+02  0.285707D+02
      2   0.299888D+01 -0.185200D+02  0.775298D+00 -0.789952D+01  0.222300D+02
      3  -0.797924D+01  0.344955D+02 -0.351974D+01  0.257497D+02 -0.508007D+02
      4   0.317852D+01 -0.526106D+01  0.310241D+01 -0.180277D+01  0.150286D+01
      5  -0.831366D+01  0.225760D+02 -0.663344D+01  0.711965D+01 -0.467251D+01
      6   0.128836D+02 -0.167591D+02  0.748939D+01 -0.307909D+02  0.454392D+02
               196           197           198           199           200 
      1  -0.674491D+01  0.203647D+02 -0.604969D+02 -0.797586D+01 -0.616768D+01
      2  -0.656701D+01  0.169594D+02 -0.620246D+02  0.157563D+02 -0.132663D+01
      3   0.133119D+02 -0.373241D+02  0.122521D+03 -0.778043D+01  0.749431D+01
      4  -0.286494D+01  0.100580D+01 -0.293549D+01 -0.855856D+01  0.468235D+00
      5   0.139680D+02 -0.337319D+01  0.151880D+02 -0.622669D+02 -0.425501D+01
      6  -0.596424D+01  0.331198D+02 -0.627195D+02 -0.530587D+01  0.174200D+02
               201           202           203           204           205 
      1  -0.232348D+02 -0.302744D+01  0.510726D+01  0.315615D+02 -0.102883D+02
      2  -0.162807D+02 -0.390155D+00  0.430613D+01  0.377127D+02 -0.100913D+02
      3   0.395155D+02  0.341760D+01 -0.941338D+01 -0.692742D+02  0.203796D+02
      4  -0.344859D+01  0.103193D+00  0.355628D+01  0.294663D+01 -0.974814D+00
      5  -0.166728D+02  0.240750D+01  0.162083D+02  0.562099D+01 -0.675835D+01
      6   0.147663D+02  0.155366D+02  0.143497D+02 -0.198320D+02  0.704501D+01
               206           207           208           209           210 
      1   0.232902D+02  0.224163D+02 -0.479825D+01  0.498036D+01  0.159755D+02
      2   0.279438D+02  0.929609D+01 -0.983843D+01  0.299888D+01  0.185200D+02
      3  -0.512341D+02 -0.317124D+02  0.146367D+02 -0.797924D+01 -0.344955D+02
      4   0.101533D+01  0.474403D+01 -0.179336D+01  0.317852D+01  0.526106D+01
      5   0.377411D+01  0.240720D+02 -0.429168D+01  0.831366D+01  0.225760D+02
      6  -0.148171D+02 -0.571712D+02  0.982114D+01 -0.128836D+02 -0.167591D+02
               211           212           213           214           215 
      1   0.274444D+01 -0.178502D+02 -0.285707D+02  0.674491D+01 -0.203647D+02
      2   0.775298D+00 -0.789952D+01 -0.222300D+02  0.656701D+01 -0.169594D+02
      3  -0.351974D+01  0.257497D+02  0.508007D+02 -0.133119D+02  0.373241D+02
      4   0.310241D+01 -0.180277D+01 -0.150286D+01  0.286494D+01 -0.100580D+01
      5   0.663344D+01 -0.711965D+01 -0.467251D+01  0.139680D+02 -0.337319D+01
      6  -0.748939D+01  0.307909D+02  0.454392D+02 -0.596424D+01  0.331198D+02
               216           217           218           219           220 
      1  -0.604969D+02  0.190521D+02  0.156758D+01 -0.218306D+01 -0.267963D+00
      2  -0.620246D+02 -0.262291D+02  0.614348D+00 -0.209799D+02  0.154109D+01
      3   0.122521D+03  0.717703D+01 -0.218193D+01  0.231630D+02 -0.127312D+01
      4  -0.293549D+01  0.119594D+02  0.526371D+01  0.539059D+01  0.568634D+01
      5  -0.151880D+02  0.732652D+02  0.813727D+01  0.344982D+02 -0.167175D+01
      6   0.627195D+02  0.932002D+01  0.122208D+02  0.524929D+01  0.722093D+01
               221           222           223           224           225 
      1   0.947437D+00 -0.376941D+01 -0.331625D+01 -0.365543D+01 -0.278208D+01
      2  -0.218347D+01 -0.234976D+01 -0.762602D+01 -0.383445D+01 -0.865416D+01
      3   0.123604D+01  0.611917D+01  0.109423D+02  0.748987D+01  0.114362D+02
      4   0.147846D+01  0.166313D+01  0.415893D+00  0.409991D+00  0.123387D+01
      5   0.695489D+01 -0.132273D+00  0.111569D+02  0.509363D+00  0.137768D+02
      6  -0.113553D+01  0.796196D+01  0.168473D+01  0.441708D+01  0.815484D+01
               226           227           228           229           230 
      1  -0.781707D+01  0.428398D+01  0.133654D+02  0.454757D+01  0.500358D+01
      2  -0.533631D+01 -0.717568D+01  0.330725D+01 -0.969612D+01 -0.180706D+02
      3   0.131534D+02  0.289171D+01 -0.166726D+02  0.514855D+01  0.130670D+02
      4   0.180055D+02 -0.839207D+01 -0.282416D+01 -0.566353D+01 -0.122649D+02
      5   0.400077D+02 -0.126023D+02 -0.130645D+01 -0.105571D+02 -0.138101D+02
      6  -0.137107D+02 -0.132889D+02 -0.706770D-01 -0.999355D+01 -0.396690D+02
               231           232           233           234           235 
      1  -0.101000D+02  0.261316D+01 -0.919684D+01 -0.232691D+01  0.207721D+02
      2  -0.318987D+02  0.425770D+01 -0.143997D+02 -0.445725D+01 -0.537254D+01
      3   0.419987D+02 -0.687086D+01  0.235965D+02  0.678417D+01 -0.153996D+02
      4  -0.752297D+00  0.404957D+00 -0.756643D+00 -0.530011D+01 -0.241421D+02
      5  -0.135834D+01  0.280506D+01 -0.200986D+01 -0.118237D+02 -0.432244D+02
      6   0.292620D+01 -0.272286D+01  0.284941D+01  0.432382D+02  0.162321D+02
               236           237           238           239           240 
      1  -0.305968D+01  0.361678D+01 -0.125161D+01  0.142507D+01  0.480246D+00
      2  -0.280121D+01  0.108024D+02 -0.185680D+01  0.408271D+01  0.510512D+01
      3   0.586089D+01 -0.144192D+02  0.310840D+01 -0.550778D+01 -0.558536D+01
      4   0.106934D+02  0.572593D+01  0.716563D+01 -0.417399D+01 -0.226198D+01
      5   0.122033D+02  0.136161D+02  0.565713D+01 -0.636347D+01 -0.296188D+01
      6  -0.117785D+02 -0.120445D+02 -0.669971D+01  0.841336D+01  0.263487D+01
               241           242           243           244           245 
      1   0.341940D+01  0.848382D+00  0.148531D+01  0.123344D+01 -0.294919D+01
      2   0.350582D+01 -0.445832D+00 -0.139180D+01  0.498430D+01  0.104496D+02
      3  -0.692523D+01 -0.402550D+00 -0.935057D-01 -0.621774D+01 -0.750045D+01
      4  -0.374915D+00  0.118877D+00 -0.342926D+01  0.557738D+01  0.112409D+02
      5   0.467492D+01 -0.858426D+00 -0.682794D+01  0.399288D+01  0.113307D+02
      6  -0.299131D+01  0.106211D+01 -0.455786D+01  0.117641D+02  0.180984D+02
               246           247           248           249           250 
      1  -0.588248D+01 -0.292467D+01 -0.157867D+02 -0.918204D+01 -0.226466D+01
      2  -0.397490D+01  0.792993D+01  0.369658D+02  0.415986D+01 -0.230538D+01
      3   0.985738D+01 -0.500526D+01 -0.211791D+02  0.502219D+01  0.457003D+01
      4   0.384724D+01  0.909264D+01  0.117073D+02  0.311062D+01  0.710462D+00
      5   0.519397D+01  0.889328D+01  0.113267D+02  0.363296D+01  0.201169D+01
      6   0.880360D+01  0.109806D+02  0.535854D+02  0.199554D+02  0.314351D+01
               251           252           253           254           255 
      1  -0.432583D+01 -0.517143D+01 -0.191280D+02  0.145136D+02 -0.412643D+02
      2  -0.623645D+00  0.216925D+01  0.180938D+02 -0.251064D+02  0.422524D+02
      3   0.494948D+01  0.300218D+01  0.103412D+01  0.105928D+02 -0.988174D+00
      4   0.838868D+00  0.389717D+01 -0.969130D+01  0.616767D+01 -0.621675D+01
      5   0.172658D+01  0.597300D+01 -0.323293D+02  0.169894D+02 -0.162385D+02
      6   0.114762D+02  0.611522D+01 -0.126827D+02  0.190060D+02 -0.338682D+02
               256           257           258           259           260 
      1   0.582497D+01  0.186735D+01  0.225326D+02 -0.909607D+01  0.151777D+02
      2  -0.480502D+01  0.705956D+01 -0.135845D+02  0.823269D+01 -0.969063D+01
      3  -0.101995D+01 -0.892691D+01 -0.894814D+01  0.863380D+00 -0.548704D+01
      4   0.214533D+01  0.198901D-01  0.572348D+01  0.574604D+00  0.425500D+01
      5   0.109518D+02  0.289219D+01  0.614596D+01 -0.110209D+02  0.610806D+01
      6   0.108703D+02 -0.133720D+02  0.256379D+02 -0.158681D+02  0.324020D+02
               261           262           263           264           265 
      1  -0.174127D+02  0.385961D+02 -0.117513D+02  0.228628D+02 -0.351067D+01
      2   0.509664D+02 -0.259749D+02  0.155557D+02 -0.363563D+02  0.290705D+01
      3  -0.335537D+02 -0.126212D+02 -0.380442D+01  0.134935D+02  0.603619D+00
      4  -0.548014D+01  0.927155D+01  0.302837D+00  0.723238D+01  0.504452D+01
      5  -0.305367D+01  0.310185D+02 -0.881839D+01  0.239727D+02 -0.367616D+01
      6  -0.105530D+03  0.137439D+02 -0.208261D+00  0.396674D+02  0.217063D+01
               266           267           268           269           270 
      1   0.441997D+01 -0.366568D+01 -0.848640D+00  0.127467D+01  0.401609D+01
      2  -0.322680D+01  0.112517D+01 -0.474985D+01 -0.128841D+01 -0.120270D+02
      3  -0.119316D+01  0.254050D+01  0.559849D+01  0.137358D-01  0.801095D+01
      4  -0.116860D+00  0.190151D+01  0.514923D-01 -0.754037D+00  0.251851D+01
      5   0.375575D+01 -0.217700D+01  0.796745D+01 -0.128299D+01  0.682333D+01
      6   0.226140D+01  0.859457D+01  0.368511D+01 -0.501677D+01  0.229556D+02
               271           272           273           274           275 
      1   0.133840D+02  0.651827D+00  0.268825D+01  0.796166D+01 -0.564246D+02
      2   0.573015D+01 -0.209238D+01 -0.115233D+01 -0.884407D+01  0.571412D+02
      3  -0.191141D+02  0.144055D+01 -0.153592D+01  0.882413D+00 -0.716521D+00
      4   0.325282D+01  0.128522D+02  0.235796D+02 -0.410540D+01 -0.168217D+02
      5  -0.251586D+01  0.874912D+01 -0.164325D+01  0.118501D+02  0.103188D+02
      6   0.176839D+02 -0.603073D+01  0.763132D+01  0.305414D+02 -0.260746D+03
               276           277           278           279           280 
      1   0.939708D+02 -0.155113D+01  0.181772D+02  0.630047D+00 -0.985293D+00
      2  -0.103440D+03  0.141161D+01 -0.167039D+02  0.251117D+02  0.232065D+01
      3   0.946954D+01  0.139518D+00 -0.147334D+01 -0.257418D+02 -0.133535D+01
      4   0.157052D+02  0.182475D+02  0.194362D+01 -0.549143D+00  0.799918D+00
      5  -0.150347D+02 -0.163457D+02 -0.163347D+01  0.120144D+01  0.346771D+00
      6   0.335168D+03 -0.398032D+01  0.420989D+02 -0.748914D+02  0.169156D+01
               281           282           283           284           285 
      1   0.708425D+00 -0.496965D+01 -0.340676D+00 -0.127321D+02 -0.108008D+02
      2   0.238055D+01  0.331361D+01  0.149271D+01  0.401134D+02  0.276704D+02
      3  -0.308898D+01  0.165604D+01 -0.115203D+01 -0.273812D+02 -0.168696D+02
      4   0.581060D+01  0.257804D+01  0.773393D+01  0.316312D+01  0.464002D+00
      5   0.332600D+01  0.201339D+01  0.274489D+01  0.506534D+00 -0.184153D+00
      6  -0.472973D+01 -0.571899D+01  0.313162D+00  0.358709D+02  0.281595D+02
               286           287           288           289           290 
      1  -0.374585D+00 -0.511781D+01 -0.137394D+02  0.140820D+02 -0.435948D+01
      2   0.944100D+00  0.152422D+02  0.152020D+02  0.142926D+01  0.489889D+01
      3  -0.569515D+00 -0.101243D+02 -0.146267D+01 -0.155113D+02 -0.539414D+00
      4   0.367727D+01  0.253739D+01  0.115117D+01  0.178447D+01  0.721870D+01
      5   0.214512D+01 -0.499950D+00  0.858933D+00  0.148131D+00 -0.428387D+01
      6  -0.646151D+00  0.340382D+02  0.110681D+02  0.112511D+02 -0.152253D+01
               291           292           293           294           295 
      1   0.100490D+02 -0.183287D+01  0.350418D+02 -0.341233D+02  0.517597D+01
      2  -0.869892D+01  0.591266D+01 -0.528719D+02  0.700418D+02 -0.576729D+01
      3  -0.135004D+01 -0.407979D+01  0.178302D+02 -0.359185D+02  0.591323D+00
      4   0.101949D+02 -0.929968D+01  0.937881D+01 -0.489600D+01 -0.697324D+01
      5   0.312972D+01  0.103219D+01 -0.496749D+01  0.404154D+01  0.180319D+02
      6   0.241247D+02 -0.979345D+01  0.116566D+03 -0.926301D+02  0.133942D+02
               296           297           298           299           300 
      1  -0.313569D+02  0.326204D+02 -0.413803D+01 -0.738480D+01 -0.298856D+01
      2   0.408974D+02 -0.458449D+02  0.390595D+02  0.887883D+01 -0.998347D+00
      3  -0.954051D+01  0.132245D+02 -0.349215D+02 -0.149403D+01  0.398690D+01
      4  -0.808852D+01  0.632705D+01 -0.696168D+01  0.767718D+02 -0.238623D+02
      5   0.386732D+01 -0.699891D+01  0.101484D+01 -0.284649D+02  0.680069D+01
      6  -0.114583D+03  0.177428D+03 -0.311487D+02  0.275753D+00 -0.130804D+02
               301           302           303           304           305 
      1   0.195217D+01 -0.313538D+02  0.481534D+02 -0.570808D+01  0.115123D+01
      2  -0.122701D+01  0.434205D+02 -0.433869D+02 -0.250302D+01  0.577327D+02
      3  -0.725158D+00 -0.120667D+02 -0.476653D+01  0.821110D+01 -0.588839D+02
      4   0.241903D+02 -0.328631D+01  0.651934D+01  0.148675D+02 -0.127976D+01
      5  -0.834259D+01  0.324417D+01 -0.609970D+01 -0.187569D+02 -0.464510D+00
      6   0.102835D+02 -0.111903D+03  0.139469D+03 -0.123401D+02  0.393946D+02
               306           307           308           309           310 
      1  -0.397479D+02  0.596340D+00  0.300731D+01 -0.474448D+00  0.155719D+01
      2   0.134434D+02 -0.102892D+01 -0.563092D+01  0.100248D+01 -0.593589D+01
      3   0.263045D+02  0.432579D+00  0.262360D+01 -0.528030D+00  0.437870D+01
      4  -0.783529D+01  0.247968D+00 -0.422106D+01  0.419624D+01  0.110595D+02
      5   0.822176D+01 -0.227920D+00  0.245005D+01 -0.523885D+00 -0.227936D+01
      6  -0.170537D+03  0.385977D+01  0.409914D+01 -0.104016D+01  0.114022D+01
               311           312           313           314           315 
      1  -0.572016D+02  0.215736D+01 -0.238293D-01 -0.789422D+01 -0.496380D+01
      2   0.147654D+03 -0.592059D+01 -0.716468D+00  0.329492D+02  0.775228D+01
      3  -0.904519D+02  0.376323D+01  0.740297D+00 -0.250549D+02 -0.278847D+01
      4  -0.878199D+01  0.680938D-01  0.253013D+01 -0.347257D+00 -0.109514D+01
      5   0.740234D+00 -0.973000D-01  0.833564D+00 -0.122727D+01  0.363527D+00
      6  -0.351972D+02  0.287515D+01 -0.114255D+01  0.112993D+02 -0.568676D+01
               316           317           318           319           320 
      1  -0.522962D+01 -0.463983D+01  0.772785D+01 -0.564839D+00  0.191543D+02
      2  -0.632130D+01 -0.911265D+00 -0.450202D+01  0.811527D+01 -0.925931D+02
      3   0.115509D+02  0.555110D+01 -0.322584D+01 -0.755043D+01  0.734387D+02
      4  -0.794450D+01  0.322246D+02 -0.398876D+02  0.635558D+01  0.283755D+01
      5   0.870174D+01 -0.303627D+02  0.487012D+02 -0.567881D+01 -0.336438D+01
      6  -0.505132D+02 -0.347832D+01  0.226761D+01  0.632838D+01  0.213872D+02
               321           322           323           324           325 
      1   0.297468D+02  0.389758D+01  0.322651D+02  0.556772D+01 -0.179920D+00
      2   0.599966D+02  0.537147D+01 -0.114631D+03  0.355222D+02  0.417094D+00
      3  -0.897434D+02 -0.926905D+01  0.823657D+02 -0.410899D+02 -0.237175D+00
      4   0.336054D+01 -0.247138D+02  0.289158D+01  0.519269D+01 -0.309514D+00
      5  -0.591698D+01  0.234359D+02 -0.234968D+00 -0.686962D+01  0.423134D+00
      6   0.171177D+03  0.547483D+01  0.643089D+02  0.554106D+02  0.177817D+01
               326           327           328           329           330 
      1   0.341301D+01 -0.516319D+01  0.233996D+01 -0.320949D+02  0.308127D+02
      2   0.127130D+00  0.391167D+00 -0.137651D+01  0.208385D+02 -0.158322D+02
      3  -0.354014D+01  0.477202D+01 -0.963448D+00  0.112565D+02 -0.149805D+02
      4   0.626991D+00  0.186947D+01  0.567065D+01 -0.492180D+01  0.450036D+01
      5   0.517715D+00 -0.139458D+01 -0.448355D+01  0.490607D+01 -0.478878D+01
      6   0.676137D+01 -0.902821D+01  0.573977D+01 -0.605763D+02  0.582519D+02
               331           332           333           334           335 
      1  -0.366006D+01  0.386891D+02 -0.571099D+02  0.583538D+01  0.580994D+01
      2  -0.101292D+01 -0.437938D+01 -0.113558D+02 -0.264530D+02 -0.135293D+02
      3   0.467298D+01 -0.343097D+02  0.684657D+02  0.206176D+02  0.771938D+01
      4  -0.680117D+01  0.502206D+01 -0.701071D+01 -0.114369D+01  0.535909D+01
      5   0.941735D+01 -0.672239D+01  0.109155D+02  0.659353D+01 -0.139176D+02
      6  -0.894331D+01  0.752415D+02 -0.107873D+03 -0.269530D+02  0.152110D+02
               336           337           338           339           340 
      1   0.838464D+01  0.278108D+01 -0.334547D+02 -0.126300D+02 -0.878481D+00
      2   0.560101D+01 -0.129819D+02  0.110261D+03 -0.103731D+03  0.479679D+01
      3  -0.139856D+02  0.102009D+02 -0.768060D+02  0.116361D+03 -0.391831D+01
      4  -0.281591D+02 -0.933338D+01 -0.511033D+01 -0.448749D+01 -0.150142D+01
      5   0.600496D+02  0.139484D+02  0.529984D+01  0.926238D+01  0.125471D+02
      6   0.111880D+02 -0.430794D+01 -0.735205D+02 -0.137035D+03 -0.318246D+00
               341           342           343           344           345 
      1   0.414486D+02  0.504694D+00  0.102988D+01 -0.377199D-02 -0.181352D+01
      2  -0.683956D+02  0.522859D+01 -0.108979D+01 -0.538097D-01 -0.206224D+01
      3   0.269470D+02 -0.573329D+01  0.599134D-01  0.575817D-01  0.387576D+01
      4   0.282171D+01  0.331564D+01  0.429004D+00 -0.252510D+00  0.341015D+01
      5  -0.810750D+01 -0.322020D+01 -0.680673D+00  0.286879D+01 -0.486774D+01
      6   0.990344D+02  0.308688D+02  0.493039D+01 -0.184262D+00 -0.765251D+00
               346           347           348           349           350 
      1   0.897052D-02 -0.206801D+01 -0.449787D+01 -0.393680D+00 -0.538104D+00
      2  -0.136140D+01 -0.100214D+02 -0.199570D+02 -0.269487D+01 -0.929023D+01
      3   0.135243D+01  0.120894D+02  0.244549D+02  0.308855D+01  0.982833D+01
      4   0.590473D+00  0.573171D+00  0.104013D+01 -0.780137D+00  0.417669D+00
      5   0.369167D+01  0.844880D+00  0.162152D+01  0.708457D+01  0.285536D+00
      6   0.806332D+00  0.223430D+01  0.411796D+01 -0.839317D+00  0.777939D+01
               351 
      1  -0.180773D+02
      2  -0.416203D+02
      3   0.596976D+02
      4   0.349126D+00
      5   0.464084D+01
      6  -0.671579D+01

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.219508D+01      0.557934D+01      0.186107D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z         -0.219508D+01     -0.557934D+01     -0.186107D+02

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.253669D+03      0.375899D+02      0.418244D+02
   aniso      0.183455D+03      0.271853D+02      0.302477D+02
   xx         0.133442D+03      0.197740D+02      0.220016D+02
   yx        -0.865866D+01     -0.128308D+01     -0.142762D+01
   yy         0.296385D+03      0.439197D+02      0.488673D+02
   zx         0.000000D+00      0.000000D+00      0.000000D+00
   zy         0.000000D+00      0.000000D+00      0.000000D+00
   zz         0.331181D+03      0.490760D+02      0.546044D+02

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  532.0nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.278249D+03      0.412322D+02      0.458770D+02
   aniso      0.210218D+03      0.311511D+02      0.346603D+02
   xx         0.142436D+03      0.211068D+02      0.234845D+02
   yx        -0.108180D+02     -0.160306D+01     -0.178364D+01
   yy         0.318233D+03      0.471573D+02      0.524696D+02
   zx         0.000000D+00      0.000000D+00      0.000000D+00
   zy         0.000000D+00      0.000000D+00      0.000000D+00
   zz         0.374077D+03      0.554325D+02      0.616769D+02

 ----------------------------------------------------------------------

 Dipole orientation:
    28          0.00000000         -0.00000000         -1.23304630
     7         -0.15664318         -2.89404942         -3.36279032
     7          0.06639553         -2.37889685          1.39216124
     7         -0.06639553          2.37889685          1.39216124
     7          0.15664318          2.89404942         -3.36279032
     6         -0.32957768         -3.56482471         -5.79546310
     1         -0.36016857         -2.17256710         -7.28293645
     6         -0.46614252         -6.21048475         -6.02064287
     1         -0.61539309         -7.25758578         -7.76094268
     6         -0.37378027         -7.19158898         -3.57424500
     1         -0.43324239         -9.15356312         -3.02723354
     6         -0.18340926         -5.10590771         -1.94816024
     6         -0.00000000         -4.72920025          0.68332686
     1          0.10697740         -6.28452989          2.01950874
     6          0.59831375         -1.32401204          3.87124381
     1          2.65407877         -1.04603900          3.98167751
     6         -0.23525201         -2.81712812          6.18258673
     1          0.63905435         -4.68614662          6.20208870
     1         -2.28281939         -3.10054924          6.11140641
     6          0.50494049         -1.35689895          8.57616675
     1          2.56859890         -1.31301384          8.71803038
     1         -0.17628877         -2.35816466         10.24659582
     6         -0.50494049          1.35689895          8.57616675
     1          0.17628877          2.35816466         10.24659582
     1         -2.56859890          1.31301384          8.71803038
     6          0.23525201          2.81712812          6.18258673
     1          2.28281939          3.10054924          6.11140641
     1         -0.63905435          4.68614662          6.20208870
     6         -0.59831375          1.32401204          3.87124381
     1         -2.65407877          1.04603900          3.98167751
     6         -0.00000000          4.72920025          0.68332686
     1         -0.10697740          6.28452989          2.01950874
     6          0.18340926          5.10590771         -1.94816024
     6          0.37378027          7.19158898         -3.57424500
     1          0.43324239          9.15356312         -3.02723354
     6          0.46614252          6.21048475         -6.02064287
     1          0.61539309          7.25758578         -7.76094268
     6          0.32957768          3.56482471         -5.79546310
     1          0.36016857          2.17256710         -7.28293645

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.219508D+01      0.557934D+01      0.186107D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.219508D+01      0.557934D+01      0.186107D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.253669D+03      0.375899D+02      0.418244D+02
   aniso      0.183455D+03      0.271853D+02      0.302477D+02
   xx         0.133442D+03      0.197740D+02      0.220016D+02
   yx         0.865866D+01      0.128308D+01      0.142762D+01
   yy         0.296385D+03      0.439197D+02      0.488673D+02
   zx         0.000000D+00      0.000000D+00      0.000000D+00
   zy         0.000000D+00      0.000000D+00      0.000000D+00
   zz         0.331181D+03      0.490760D+02      0.546044D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  532.0nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.278249D+03      0.412322D+02      0.458770D+02
   aniso      0.210218D+03      0.311511D+02      0.346603D+02
   xx         0.142436D+03      0.211068D+02      0.234845D+02
   yx         0.108180D+02      0.160306D+01      0.178364D+01
   yy         0.318233D+03      0.471573D+02      0.524696D+02
   zx         0.000000D+00      0.000000D+00      0.000000D+00
   zy         0.000000D+00      0.000000D+00      0.000000D+00
   zz         0.374077D+03      0.554325D+02      0.616769D+02

 ----------------------------------------------------------------------
 1\1\GINC-CPN-F16-37\Freq\RwB97XD\Gen\C16H18N4Ni1\PIERPA\06-Sep-2021\0\
 \#P wB97XD/Gen Integral=(UltraFineGrid) SCF=(NoSymm,MaxCyc=120) Polar=
 ROA Guess=Read Geom=Check CPHF=RdFreq\\ROA calculations.\\0,1\Ni,0.,0.
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 .404478,0.55354,-2.107013\C,-0.12449,1.49076,-3.271684\H,0.338173,2.47
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 0.694817,-4.613383\C,0.12449,-1.49076,-3.271684\H,1.208016,-1.64074,-3
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 141304\Polar=133.441883,-8.6586618,296.3851227,0.,0.000001,331.1809575
 \Quadrupole=-6.6021132,0.7337316,5.8683816,0.5974094,0.,0.\PG=C02 [C2(
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 STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING:
 NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW
 TO HANDLE.
 Job cpu time:       1 days  1 hours  7 minutes 48.4 seconds.
 Elapsed time:       0 days  3 hours  8 minutes 32.9 seconds.
 File lengths (MBytes):  RWF=   1030 Int=      0 D2E=      0 Chk=     41 Scr=      2
 Normal termination of Gaussian 16 at Mon Sep  6 14:40:52 2021.
